Mrv0541 05061310362D 15 14 0 0 0 0 999 V2000 3.8230 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3967 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6822 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6809 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1099 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9677 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2533 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6822 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8243 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8243 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 11 10 1 0 0 0 0 12 2 1 0 0 0 0 12 3 1 0 0 0 0 12 10 1 0 0 0 0 13 9 1 0 0 0 0 14 13 2 0 0 0 0 15 11 1 0 0 0 0 15 13 1 0 0 0 0 M END > <DATABASE_ID> YMDB01350 > <DATABASE_NAME> YMDB > <SMILES> CCCCCCCC(=O)OCCC(C)C > <INCHI_IDENTIFIER> InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3 > <INCHI_KEY> XKWSWANXMRXDES-UHFFFAOYSA-N > <FORMULA> C13H26O2 > <MOLECULAR_WEIGHT> 214.3443 > <EXACT_MASS> 214.193280076 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_AVERAGE_POLARIZABILITY> 27.55866680913329 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 3-methylbutyl octanoate > <ALOGPS_LOGP> 4.95 > <JCHEM_LOGP> 4.456845624666666 > <ALOGPS_LOGS> -4.60 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -7.032747581683849 > <JCHEM_POLAR_SURFACE_AREA> 26.3 > <JCHEM_REFRACTIVITY> 63.46690000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.44e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-methylbutyl octanoate > <JCHEM_VEBER_RULE> 1 > <YMDB_ID> YMDB01350 > <GENERIC_NAME> 3-Methylbutyl octanoate > <SYNONYMS> 1-heptanecarboxylate; caprylate; iso-Amyl n-octanoate; Isoamyl caprylate; Isoamyl octanoate; Isopentyl octanoate; n-caprylate; n-Caprylic acid isoamyl ester; n-octanoate; n-octoate; n-octylate; octanoic acid, ion(1-); Octanoic acid, isoamyl ester; Octanoic acid, isopentyl ester; octylate $$$$