1-[6-[2-(7-carboxy-7-methyloctyl)-3,4,6-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid

C29H46O4 — CID 155771094

IUPAC1-[6-[2-(7-carboxy-7-methyloctyl)-3,4,6-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C)c(CCCCCCC2(C(=O)O)CC2)c(CCCCCCC(C)(C)C(=O)O)c1C
InChIInChI=1S/C29H46O4/c1-21-20-22(2)24(14-10-7-9-13-17-29(18-19-29)27(32)33)25(23(21)3)15-11-6-8-12-16-28(4,5)26(30)31/h20H,6-19H2,1-5H3,(H,30,31)(H,32,33)
InChIKeyQVPBBSPRYXKZNE-UHFFFAOYSA-N
MW458.68 g/mol
LogP7.57
Rot. Bonds16

About 1-[6-[2-(7-carboxy-7-methyloctyl)-3,4,6-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid

1-[6-[2-(7-carboxy-7-methyloctyl)-3,4,6-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid (PubChem CID 155771094) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is 1-[6-[2-(7-carboxy-7-methyloctyl)-3,4,6-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-(7-carboxy-7-methyloctyl)-3,4,6-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
PubChem CID155771094
Molecular FormulaC29H46O4
Molecular Weight458.68 g/mol
Exact Mass458.34
IUPAC Name1-[6-[2-(7-carboxy-7-methyloctyl)-3,4,6-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C)c(CCCCCCC2(C(=O)O)CC2)c(CCCCCCC(C)(C)C(=O)O)c1C
InChIInChI=1S/C29H46O4/c1-21-20-22(2)24(14-10-7-9-13-17-29(18-19-29)27(32)33)25(23(21)3)15-11-6-8-12-16-28(4,5)26(30)31/h20H,6-19H2,1-5H3,(H,30,31)(H,32,33)
InChIKeyQVPBBSPRYXKZNE-UHFFFAOYSA-N
XLogP7.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 57.57
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

1-[4-[5-[2-[2-[4-(1-carboxycyclopropyl)butyl]-6-(6-carboxy-6-methylheptyl)-3,4-dimethylphenyl]ethyl]-3-(6-carboxy-6-methylheptyl)-2,4-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 164595049
1-[6-[2-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770622
1-[6-[3-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596629
1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155596238
1-[6-[2-(7-carboxy-7-methyloctyl)-3,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771292
1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155596542
1-[5-[2-(5-carboxy-5-methylhexyl)-4,5-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770449
1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771347
1-[5-[2-(7-carboxy-7-methyloctyl)-4,6-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770556
1-[5-[2-(6-carboxy-6-methylheptyl)-3,5-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771263
1-[4-[2-(5-carboxy-5-methylhexyl)-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770758
1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596186

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(7-carboxy-7-methyloctyl)-3,4,6-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[6-[2-(7-carboxy-7-methyloctyl)-3,4,6-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid (CID 155771094) is 1-[6-[2-(7-carboxy-7-methyloctyl)-3,4,6-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[6-[2-(7-carboxy-7-methyloctyl)-3,4,6-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[6-[2-(7-carboxy-7-methyloctyl)-3,4,6-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid is Cc1cc(C)c(CCCCCCC2(C(=O)O)CC2)c(CCCCCCC(C)(C)C(=O)O)c1C.
What is the InChIKey of 1-[6-[2-(7-carboxy-7-methyloctyl)-3,4,6-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?
The InChIKey is QVPBBSPRYXKZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O4/c1-21-20-22(2)24(14-10-7-9-13-17-29(18-19-29)27(32)33)25(23(21)3)15-11-6-8-12-16-28(4,5)26(30)31/h20H,6-19H2,1-5H3,(H,30,31)(H,32,33).
What are the key properties of 1-[6-[2-(7-carboxy-7-methyloctyl)-3,4,6-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?
1-[6-[2-(7-carboxy-7-methyloctyl)-3,4,6-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid has a molecular weight of 458.68 g/mol, XLogP of 7.57, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(7-carboxy-7-methyloctyl)-3,4,6-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155771094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).