3-[4-(3-carboxy-2,4,6-trimethylphenyl)butyl]-2,4,6-trimethylbenzoic acid

C24H30O4 — CID 101483124

IUPAC3-[4-(3-carboxy-2,4,6-trimethylphenyl)butyl]-2,4,6-trimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)c(C)c1CCCCc1c(C)cc(C)c(C(=O)O)c1C
InChIInChI=1S/C24H30O4/c1-13-11-15(3)21(23(25)26)17(5)19(13)9-7-8-10-20-14(2)12-16(4)22(18(20)6)24(27)28/h11-12H,7-10H2,1-6H3,(H,25,26)(H,27,28)
InChIKeyATSCZVBHFCCRLK-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.50
Rot. Bonds7

About 3-[4-(3-carboxy-2,4,6-trimethylphenyl)butyl]-2,4,6-trimethylbenzoic acid

3-[4-(3-carboxy-2,4,6-trimethylphenyl)butyl]-2,4,6-trimethylbenzoic acid (PubChem CID 101483124) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 3-[4-(3-carboxy-2,4,6-trimethylphenyl)butyl]-2,4,6-trimethylbenzoic acid.

Molecular Properties

Compound Name3-[4-(3-carboxy-2,4,6-trimethylphenyl)butyl]-2,4,6-trimethylbenzoic acid
PubChem CID101483124
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name3-[4-(3-carboxy-2,4,6-trimethylphenyl)butyl]-2,4,6-trimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)c(C)c1CCCCc1c(C)cc(C)c(C(=O)O)c1C
InChIInChI=1S/C24H30O4/c1-13-11-15(3)21(23(25)26)17(5)19(13)9-7-8-10-20-14(2)12-16(4)22(18(20)6)24(27)28/h11-12H,7-10H2,1-6H3,(H,25,26)(H,27,28)
InChIKeyATSCZVBHFCCRLK-UHFFFAOYSA-N
XLogP5.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.50
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-carboxy-2,4,6-trimethylphenyl)butyl]-2,4,6-trimethylbenzoic acid?
The IUPAC name of 3-[4-(3-carboxy-2,4,6-trimethylphenyl)butyl]-2,4,6-trimethylbenzoic acid (CID 101483124) is 3-[4-(3-carboxy-2,4,6-trimethylphenyl)butyl]-2,4,6-trimethylbenzoic acid.
What is the SMILES notation for 3-[4-(3-carboxy-2,4,6-trimethylphenyl)butyl]-2,4,6-trimethylbenzoic acid?
The canonical SMILES for 3-[4-(3-carboxy-2,4,6-trimethylphenyl)butyl]-2,4,6-trimethylbenzoic acid is Cc1cc(C)c(C(=O)O)c(C)c1CCCCc1c(C)cc(C)c(C(=O)O)c1C.
What is the InChIKey of 3-[4-(3-carboxy-2,4,6-trimethylphenyl)butyl]-2,4,6-trimethylbenzoic acid?
The InChIKey is ATSCZVBHFCCRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-13-11-15(3)21(23(25)26)17(5)19(13)9-7-8-10-20-14(2)12-16(4)22(18(20)6)24(27)28/h11-12H,7-10H2,1-6H3,(H,25,26)(H,27,28).
What are the key properties of 3-[4-(3-carboxy-2,4,6-trimethylphenyl)butyl]-2,4,6-trimethylbenzoic acid?
3-[4-(3-carboxy-2,4,6-trimethylphenyl)butyl]-2,4,6-trimethylbenzoic acid has a molecular weight of 382.50 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-carboxy-2,4,6-trimethylphenyl)butyl]-2,4,6-trimethylbenzoic acid is sourced from PubChem (CID 101483124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).