3,4-bis(octan-3-yloxycarbonyl)benzoic acid

C25H38O6 — CID 137359169

IUPAC3,4-bis(octan-3-yloxycarbonyl)benzoic acid
SMILESCCCCCC(CC)OC(=O)c1ccc(C(=O)O)cc1C(=O)OC(CC)CCCCC
InChIInChI=1S/C25H38O6/c1-5-9-11-13-19(7-3)30-24(28)21-16-15-18(23(26)27)17-22(21)25(29)31-20(8-4)14-12-10-6-2/h15-17,19-20H,5-14H2,1-4H3,(H,26,27)
InChIKeyBQRZYLNIDAVTHO-UHFFFAOYSA-N
MW434.57 g/mol
LogP6.42
Rot. Bonds15

About 3,4-bis(octan-3-yloxycarbonyl)benzoic acid

3,4-bis(octan-3-yloxycarbonyl)benzoic acid (PubChem CID 137359169) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is 3,4-bis(octan-3-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name3,4-bis(octan-3-yloxycarbonyl)benzoic acid
PubChem CID137359169
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name3,4-bis(octan-3-yloxycarbonyl)benzoic acid
SMILESCCCCCC(CC)OC(=O)c1ccc(C(=O)O)cc1C(=O)OC(CC)CCCCC
InChIInChI=1S/C25H38O6/c1-5-9-11-13-19(7-3)30-24(28)21-16-15-18(23(26)27)17-22(21)25(29)31-20(8-4)14-12-10-6-2/h15-17,19-20H,5-14H2,1-4H3,(H,26,27)
InChIKeyBQRZYLNIDAVTHO-UHFFFAOYSA-N
XLogP6.42
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hexadecan-8-yloxycarbonylterephthalic acid
CID 67228462
trihexadecan-8-yl benzene-1,2,4-tricarboxylate
CID 66685729
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
octan-3-yl benzoate
CID 12820016
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720849
tridecan-3-yl 2,4-difluorobenzoate
CID 91717391
pentadecan-3-yl 2,4-difluorobenzoate
CID 91717375
tetradecan-3-yl 2,4-difluorobenzoate
CID 91717394
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate
CID 140638026
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(octan-3-yloxycarbonyl)benzoic acid?
The IUPAC name of 3,4-bis(octan-3-yloxycarbonyl)benzoic acid (CID 137359169) is 3,4-bis(octan-3-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 3,4-bis(octan-3-yloxycarbonyl)benzoic acid?
The canonical SMILES for 3,4-bis(octan-3-yloxycarbonyl)benzoic acid is CCCCCC(CC)OC(=O)c1ccc(C(=O)O)cc1C(=O)OC(CC)CCCCC.
What is the InChIKey of 3,4-bis(octan-3-yloxycarbonyl)benzoic acid?
The InChIKey is BQRZYLNIDAVTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O6/c1-5-9-11-13-19(7-3)30-24(28)21-16-15-18(23(26)27)17-22(21)25(29)31-20(8-4)14-12-10-6-2/h15-17,19-20H,5-14H2,1-4H3,(H,26,27).
What are the key properties of 3,4-bis(octan-3-yloxycarbonyl)benzoic acid?
3,4-bis(octan-3-yloxycarbonyl)benzoic acid has a molecular weight of 434.57 g/mol, XLogP of 6.42, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(octan-3-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 137359169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).