3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid

C38H58O10 — CID 88855796

IUPAC3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid
SMILESCCCCOc1cc(C(=O)O)c(-c2c(C(=O)O)cc(OCCCC)c(OCCCC)c2OCCCC)c(OCCCC)c1OCCCC
InChIInChI=1S/C38H58O10/c1-7-13-19-43-29-25-27(37(39)40)31(35(47-23-17-11-5)33(29)45-21-15-9-3)32-28(38(41)42)26-30(44-20-14-8-2)34(46-22-16-10-4)36(32)48-24-18-12-6/h25-26H,7-24H2,1-6H3,(H,39,40)(H,41,42)
InChIKeyFOKFTPAKEQWDOM-UHFFFAOYSA-N
MW674.87 g/mol
LogP9.82
Rot. Bonds27

About 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid

3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid (PubChem CID 88855796) has the molecular formula C38H58O10 and a molecular weight of 674.87 g/mol. Its IUPAC name is 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid.

Molecular Properties

Compound Name3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid
PubChem CID88855796
Molecular FormulaC38H58O10
Molecular Weight674.87 g/mol
Exact Mass674.40
IUPAC Name3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid
SMILESCCCCOc1cc(C(=O)O)c(-c2c(C(=O)O)cc(OCCCC)c(OCCCC)c2OCCCC)c(OCCCC)c1OCCCC
InChIInChI=1S/C38H58O10/c1-7-13-19-43-29-25-27(37(39)40)31(35(47-23-17-11-5)33(29)45-21-15-9-3)32-28(38(41)42)26-30(44-20-14-8-2)34(46-22-16-10-4)36(32)48-24-18-12-6/h25-26H,7-24H2,1-6H3,(H,39,40)(H,41,42)
InChIKeyFOKFTPAKEQWDOM-UHFFFAOYSA-N
XLogP9.82
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.87
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate
CID 89142847
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
2-butoxybenzene-1,3,5-tricarboxylic acid
CID 71032660
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
methyl 2-bromo-3,4,5-tributoxybenzoate
CID 89142836
2-butoxy-4-hydroxybenzoic acid
CID 70316659
2-pentoxyterephthalic acid
CID 86182031
2-bromo-5-butoxy-4-methylbenzoic acid
CID 170777725
2-butoxy-4-ethylbenzoic acid
CID 174580616
2-octadecoxyterephthalic acid
CID 142668937
1-bromo-4-pentoxynaphthalene-2-carboxylic acid
CID 19363375

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid?
The IUPAC name of 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid (CID 88855796) is 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid.
What is the SMILES notation for 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid?
The canonical SMILES for 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid is CCCCOc1cc(C(=O)O)c(-c2c(C(=O)O)cc(OCCCC)c(OCCCC)c2OCCCC)c(OCCCC)c1OCCCC.
What is the InChIKey of 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid?
The InChIKey is FOKFTPAKEQWDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O10/c1-7-13-19-43-29-25-27(37(39)40)31(35(47-23-17-11-5)33(29)45-21-15-9-3)32-28(38(41)42)26-30(44-20-14-8-2)34(46-22-16-10-4)36(32)48-24-18-12-6/h25-26H,7-24H2,1-6H3,(H,39,40)(H,41,42).
What are the key properties of 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid?
3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid has a molecular weight of 674.87 g/mol, XLogP of 9.82, 27 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid is sourced from PubChem (CID 88855796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).