3-O-benzyl 1-O-(8-methylnonyl) benzene-1,3-dicarboxylate;3-O-benzyl 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-benzyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-ethylhexyl) benzene-1,3-dicarboxylate;1-O-(8-methylnonyl) 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate

C121H168O20 — CID 158134302

IUPAC3-O-benzyl 1-O-(8-methylnonyl) benzene-1,3-dicarboxylate;3-O-benzyl 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-benzyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-ethylhexyl) benzene-1,3-dicarboxylate;1-O-(8-methylnonyl) 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate
SMILESCC(C)CCCCCCCOC(=O)c1cccc(C(=O)OCCCCCCC(C)C)c1.CC(C)CCCCCCCOC(=O)c1cccc(C(=O)OCc2ccccc2)c1.CC(C)CCCCCCOC(=O)c1cccc(C(=O)OCc2ccccc2)c1.CCCCCC(CCC)COC(=O)c1cccc(C(=O)OCc2ccccc2)c1.CCCCOC(=O)c1cccc(C(=O)OCC(CC)CCCC)c1
InChIInChI=1S/C27H44O4.2C25H32O4.C24H30O4.C20H30O4/c1-22(2)15-10-6-5-8-12-19-30-26(28)24-17-14-18-25(21-24)27(29)31-20-13-9-7-11-16-23(3)4;1-20(2)12-7-4-3-5-10-17-28-24(26)22-15-11-16-23(18-22)25(27)29-19-21-13-8-6-9-14-21;1-3-5-7-12-20(11-4-2)18-28-24(26)22-15-10-16-23(17-22)25(27)29-19-21-13-8-6-9-14-21;1-19(2)11-6-3-4-9-16-27-23(25)21-14-10-15-22(17-21)24(26)28-18-20-12-7-5-8-13-20;1-4-7-10-16(6-3)15-24-20(22)18-12-9-11-17(14-18)19(21)23-13-8-5-2/h14,17-18,21-23H,5-13,15-16,19-20H2,1-4H3;6,8-9,11,13-16,18,20H,3-5,7,10,12,17,19H2,1-2H3;6,8-10,13-17,20H,3-5,7,11-12,18-19H2,1-2H3;5,7-8,10,12-15,17,19H,3-4,6,9,11,16,18H2,1-2H3;9,11-12,14,16H,4-8,10,13,15H2,1-3H3
InChIKeyFTDUUZPFELKZPN-UHFFFAOYSA-N
MW1942.65 g/mol
LogP30.82
Rot. Bonds63

About 3-O-benzyl 1-O-(8-methylnonyl) benzene-1,3-dicarboxylate;3-O-benzyl 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-benzyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-ethylhexyl) benzene-1,3-dicarboxylate;1-O-(8-methylnonyl) 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate

3-O-benzyl 1-O-(8-methylnonyl) benzene-1,3-dicarboxylate;3-O-benzyl 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-benzyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-ethylhexyl) benzene-1,3-dicarboxylate;1-O-(8-methylnonyl) 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate (PubChem CID 158134302) has the molecular formula C121H168O20 and a molecular weight of 1942.65 g/mol. Its IUPAC name is 3-O-benzyl 1-O-(8-methylnonyl) benzene-1,3-dicarboxylate;3-O-benzyl 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-benzyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-ethylhexyl) benzene-1,3-dicarboxylate;1-O-(8-methylnonyl) 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 1-O-(8-methylnonyl) benzene-1,3-dicarboxylate;3-O-benzyl 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-benzyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-ethylhexyl) benzene-1,3-dicarboxylate;1-O-(8-methylnonyl) 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate
PubChem CID158134302
Molecular FormulaC121H168O20
Molecular Weight1942.65 g/mol
Exact Mass1941.21
IUPAC Name3-O-benzyl 1-O-(8-methylnonyl) benzene-1,3-dicarboxylate;3-O-benzyl 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-benzyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-ethylhexyl) benzene-1,3-dicarboxylate;1-O-(8-methylnonyl) 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate
SMILESCC(C)CCCCCCCOC(=O)c1cccc(C(=O)OCCCCCCC(C)C)c1.CC(C)CCCCCCCOC(=O)c1cccc(C(=O)OCc2ccccc2)c1.CC(C)CCCCCCOC(=O)c1cccc(C(=O)OCc2ccccc2)c1.CCCCCC(CCC)COC(=O)c1cccc(C(=O)OCc2ccccc2)c1.CCCCOC(=O)c1cccc(C(=O)OCC(CC)CCCC)c1
InChIInChI=1S/C27H44O4.2C25H32O4.C24H30O4.C20H30O4/c1-22(2)15-10-6-5-8-12-19-30-26(28)24-17-14-18-25(21-24)27(29)31-20-13-9-7-11-16-23(3)4;1-20(2)12-7-4-3-5-10-17-28-24(26)22-15-11-16-23(18-22)25(27)29-19-21-13-8-6-9-14-21;1-3-5-7-12-20(11-4-2)18-28-24(26)22-15-10-16-23(17-22)25(27)29-19-21-13-8-6-9-14-21;1-19(2)11-6-3-4-9-16-27-23(25)21-14-10-15-22(17-21)24(26)28-18-20-12-7-5-8-13-20;1-4-7-10-16(6-3)15-24-20(22)18-12-9-11-17(14-18)19(21)23-13-8-5-2/h14,17-18,21-23H,5-13,15-16,19-20H2,1-4H3;6,8-9,11,13-16,18,20H,3-5,7,10,12,17,19H2,1-2H3;6,8-10,13-17,20H,3-5,7,11-12,18-19H2,1-2H3;5,7-8,10,12-15,17,19H,3-4,6,9,11,16,18H2,1-2H3;9,11-12,14,16H,4-8,10,13,15H2,1-3H3
InChIKeyFTDUUZPFELKZPN-UHFFFAOYSA-N
XLogP30.82
TPSA263.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds63
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001942.65
LogP ≤ 530.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-O-benzyl 1-O-(8-methylnonyl) benzene-1,3-dicarboxylate;3-O-benzyl 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-benzyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-ethylhexyl) benzene-1,3-dicarboxylate;1-O-(8-methylnonyl) 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate
CID 158448860
3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724448
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate
CID 90184870
3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91735522
1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate
CID 172687156
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
CID 160503176
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
CID 175702841
14-methylpentadecyl benzoate
CID 141181298
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-(8-methylnonyl) benzene-1,3-dicarboxylate;3-O-benzyl 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-benzyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-ethylhexyl) benzene-1,3-dicarboxylate;1-O-(8-methylnonyl) 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 1-O-(8-methylnonyl) benzene-1,3-dicarboxylate;3-O-benzyl 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-benzyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-ethylhexyl) benzene-1,3-dicarboxylate;1-O-(8-methylnonyl) 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate (CID 158134302) is 3-O-benzyl 1-O-(8-methylnonyl) benzene-1,3-dicarboxylate;3-O-benzyl 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-benzyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-ethylhexyl) benzene-1,3-dicarboxylate;1-O-(8-methylnonyl) 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 1-O-(8-methylnonyl) benzene-1,3-dicarboxylate;3-O-benzyl 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-benzyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-ethylhexyl) benzene-1,3-dicarboxylate;1-O-(8-methylnonyl) 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 1-O-(8-methylnonyl) benzene-1,3-dicarboxylate;3-O-benzyl 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-benzyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-ethylhexyl) benzene-1,3-dicarboxylate;1-O-(8-methylnonyl) 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate is CC(C)CCCCCCCOC(=O)c1cccc(C(=O)OCCCCCCC(C)C)c1.CC(C)CCCCCCCOC(=O)c1cccc(C(=O)OCc2ccccc2)c1.CC(C)CCCCCCOC(=O)c1cccc(C(=O)OCc2ccccc2)c1.CCCCCC(CCC)COC(=O)c1cccc(C(=O)OCc2ccccc2)c1.CCCCOC(=O)c1cccc(C(=O)OCC(CC)CCCC)c1.
What is the InChIKey of 3-O-benzyl 1-O-(8-methylnonyl) benzene-1,3-dicarboxylate;3-O-benzyl 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-benzyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-ethylhexyl) benzene-1,3-dicarboxylate;1-O-(8-methylnonyl) 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate?
The InChIKey is FTDUUZPFELKZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4.2C25H32O4.C24H30O4.C20H30O4/c1-22(2)15-10-6-5-8-12-19-30-26(28)24-17-14-18-25(21-24)27(29)31-20-13-9-7-11-16-23(3)4;1-20(2)12-7-4-3-5-10-17-28-24(26)22-15-11-16-23(18-22)25(27)29-19-21-13-8-6-9-14-21;1-3-5-7-12-20(11-4-2)18-28-24(26)22-15-10-16-23(17-22)25(27)29-19-21-13-8-6-9-14-21;1-19(2)11-6-3-4-9-16-27-23(25)21-14-10-15-22(17-21)24(26)28-18-20-12-7-5-8-13-20;1-4-7-10-16(6-3)15-24-20(22)18-12-9-11-17(14-18)19(21)23-13-8-5-2/h14,17-18,21-23H,5-13,15-16,19-20H2,1-4H3;6,8-9,11,13-16,18,20H,3-5,7,10,12,17,19H2,1-2H3;6,8-10,13-17,20H,3-5,7,11-12,18-19H2,1-2H3;5,7-8,10,12-15,17,19H,3-4,6,9,11,16,18H2,1-2H3;9,11-12,14,16H,4-8,10,13,15H2,1-3H3.
What are the key properties of 3-O-benzyl 1-O-(8-methylnonyl) benzene-1,3-dicarboxylate;3-O-benzyl 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-benzyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-ethylhexyl) benzene-1,3-dicarboxylate;1-O-(8-methylnonyl) 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate?
3-O-benzyl 1-O-(8-methylnonyl) benzene-1,3-dicarboxylate;3-O-benzyl 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-benzyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-ethylhexyl) benzene-1,3-dicarboxylate;1-O-(8-methylnonyl) 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate has a molecular weight of 1942.65 g/mol, XLogP of 30.82, 63 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-(8-methylnonyl) benzene-1,3-dicarboxylate;3-O-benzyl 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-benzyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-ethylhexyl) benzene-1,3-dicarboxylate;1-O-(8-methylnonyl) 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 158134302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).