2,3-bis[(4-hexylphenyl)methyl]terephthalic acid

C34H42O4 — CID 141067954

IUPAC2,3-bis[(4-hexylphenyl)methyl]terephthalic acid
SMILESCCCCCCc1ccc(Cc2c(C(=O)O)ccc(C(=O)O)c2Cc2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C34H42O4/c1-3-5-7-9-11-25-13-17-27(18-14-25)23-31-29(33(35)36)21-22-30(34(37)38)32(31)24-28-19-15-26(16-20-28)12-10-8-6-4-2/h13-22H,3-12,23-24H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyMGFSEMTVYTUVGO-UHFFFAOYSA-N
MW514.71 g/mol
LogP8.51
Rot. Bonds16

About 2,3-bis[(4-hexylphenyl)methyl]terephthalic acid

2,3-bis[(4-hexylphenyl)methyl]terephthalic acid (PubChem CID 141067954) has the molecular formula C34H42O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is 2,3-bis[(4-hexylphenyl)methyl]terephthalic acid.

Molecular Properties

Compound Name2,3-bis[(4-hexylphenyl)methyl]terephthalic acid
PubChem CID141067954
Molecular FormulaC34H42O4
Molecular Weight514.71 g/mol
Exact Mass514.31
IUPAC Name2,3-bis[(4-hexylphenyl)methyl]terephthalic acid
SMILESCCCCCCc1ccc(Cc2c(C(=O)O)ccc(C(=O)O)c2Cc2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C34H42O4/c1-3-5-7-9-11-25-13-17-27(18-14-25)23-31-29(33(35)36)21-22-30(34(37)38)32(31)24-28-19-15-26(16-20-28)12-10-8-6-4-2/h13-22H,3-12,23-24H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyMGFSEMTVYTUVGO-UHFFFAOYSA-N
XLogP8.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 58.51
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

2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
4-hexadecyl-2-methylbenzoic acid
CID 57019926
2-fluoro-4-nonylbenzoic acid
CID 57292315
3-benzyl-4-dodecyl-2-hydroxybenzoic acid
CID 175045480
2,3-diheptyl-4-hydroxybenzoic acid
CID 69402262
sodium 2-carboxy-5-octylphenolate
CID 101311118
sodium 2-carboxy-5-tetradecylphenolate
CID 101311329
sodium 2-carboxy-5-hexylphenolate
CID 101311048
4-benzyl-3-methyl-2-pentylbenzoic acid
CID 70258572

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(4-hexylphenyl)methyl]terephthalic acid?
The IUPAC name of 2,3-bis[(4-hexylphenyl)methyl]terephthalic acid (CID 141067954) is 2,3-bis[(4-hexylphenyl)methyl]terephthalic acid.
What is the SMILES notation for 2,3-bis[(4-hexylphenyl)methyl]terephthalic acid?
The canonical SMILES for 2,3-bis[(4-hexylphenyl)methyl]terephthalic acid is CCCCCCc1ccc(Cc2c(C(=O)O)ccc(C(=O)O)c2Cc2ccc(CCCCCC)cc2)cc1.
What is the InChIKey of 2,3-bis[(4-hexylphenyl)methyl]terephthalic acid?
The InChIKey is MGFSEMTVYTUVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O4/c1-3-5-7-9-11-25-13-17-27(18-14-25)23-31-29(33(35)36)21-22-30(34(37)38)32(31)24-28-19-15-26(16-20-28)12-10-8-6-4-2/h13-22H,3-12,23-24H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of 2,3-bis[(4-hexylphenyl)methyl]terephthalic acid?
2,3-bis[(4-hexylphenyl)methyl]terephthalic acid has a molecular weight of 514.71 g/mol, XLogP of 8.51, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4-hexylphenyl)methyl]terephthalic acid is sourced from PubChem (CID 141067954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).