4-(4-carboxyphenyl)-2,3-di(octan-2-yl)benzoic acid

C30H42O4 — CID 54143289

IUPAC4-(4-carboxyphenyl)-2,3-di(octan-2-yl)benzoic acid
SMILESCCCCCCC(C)c1c(C(=O)O)ccc(-c2ccc(C(=O)O)cc2)c1C(C)CCCCCC
InChIInChI=1S/C30H42O4/c1-5-7-9-11-13-21(3)27-25(23-15-17-24(18-16-23)29(31)32)19-20-26(30(33)34)28(27)22(4)14-12-10-8-6-2/h15-22H,5-14H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyOCPBEAPJETUZJY-UHFFFAOYSA-N
MW466.66 g/mol
LogP8.90
Rot. Bonds15

About 4-(4-carboxyphenyl)-2,3-di(octan-2-yl)benzoic acid

4-(4-carboxyphenyl)-2,3-di(octan-2-yl)benzoic acid (PubChem CID 54143289) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is 4-(4-carboxyphenyl)-2,3-di(octan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-carboxyphenyl)-2,3-di(octan-2-yl)benzoic acid
PubChem CID54143289
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name4-(4-carboxyphenyl)-2,3-di(octan-2-yl)benzoic acid
SMILESCCCCCCC(C)c1c(C(=O)O)ccc(-c2ccc(C(=O)O)cc2)c1C(C)CCCCCC
InChIInChI=1S/C30H42O4/c1-5-7-9-11-13-21(3)27-25(23-15-17-24(18-16-23)29(31)32)19-20-26(30(33)34)28(27)22(4)14-12-10-8-6-2/h15-22H,5-14H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyOCPBEAPJETUZJY-UHFFFAOYSA-N
XLogP8.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-octan-2-ylphthalic acid
CID 69472032
4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid
CID 67915078
2-tridecan-7-ylbenzene-1,3-dicarboxylic acid
CID 174717737
4-aminobenzoic acid;(2R)-octan-2-ol
CID 71443340
4-[4-(3-fluorodec-1-ynyl)phenyl]benzoic acid
CID 142655092
3-[4-[(E)-1-fluoropent-1-enyl]phenyl]-2-pentan-2-ylbenzoic acid
CID 70030268
benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol
CID 175704292
4-(2-decyl-4-hydroxyphenyl)benzoic acid
CID 70357774
4-[4-[(2S,4R,5S)-4-methyl-5-octyl-1,3-dioxan-2-yl]-2-[(2R)-octan-2-yl]phenyl]benzoic acid
CID 67853036
4-(4-dodecylphenyl)benzoic acid
CID 3092136
2-[(2S)-nonan-2-yl]-4-(5-pentyl-2-pyridinyl)benzoic acid
CID 70440597

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenyl)-2,3-di(octan-2-yl)benzoic acid?
The IUPAC name of 4-(4-carboxyphenyl)-2,3-di(octan-2-yl)benzoic acid (CID 54143289) is 4-(4-carboxyphenyl)-2,3-di(octan-2-yl)benzoic acid.
What is the SMILES notation for 4-(4-carboxyphenyl)-2,3-di(octan-2-yl)benzoic acid?
The canonical SMILES for 4-(4-carboxyphenyl)-2,3-di(octan-2-yl)benzoic acid is CCCCCCC(C)c1c(C(=O)O)ccc(-c2ccc(C(=O)O)cc2)c1C(C)CCCCCC.
What is the InChIKey of 4-(4-carboxyphenyl)-2,3-di(octan-2-yl)benzoic acid?
The InChIKey is OCPBEAPJETUZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4/c1-5-7-9-11-13-21(3)27-25(23-15-17-24(18-16-23)29(31)32)19-20-26(30(33)34)28(27)22(4)14-12-10-8-6-2/h15-22H,5-14H2,1-4H3,(H,31,32)(H,33,34).
What are the key properties of 4-(4-carboxyphenyl)-2,3-di(octan-2-yl)benzoic acid?
4-(4-carboxyphenyl)-2,3-di(octan-2-yl)benzoic acid has a molecular weight of 466.66 g/mol, XLogP of 8.90, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenyl)-2,3-di(octan-2-yl)benzoic acid is sourced from PubChem (CID 54143289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).