1-[4-[3-(6,6-dimethyl-7-oxooctyl)phenyl]butyl]cyclopropane-1-carboxylic acid

C24H36O3 — CID 164595088

IUPAC1-[4-[3-(6,6-dimethyl-7-oxooctyl)phenyl]butyl]cyclopropane-1-carboxylic acid
SMILESCC(=O)C(C)(C)CCCCCc1cccc(CCCCC2(C(=O)O)CC2)c1
InChIInChI=1S/C24H36O3/c1-19(25)23(2,3)14-7-4-5-10-20-12-9-13-21(18-20)11-6-8-15-24(16-17-24)22(26)27/h9,12-13,18H,4-8,10-11,14-17H2,1-3H3,(H,26,27)
InChIKeyHLSFQNUKTQNRNX-UHFFFAOYSA-N
MW372.55 g/mol
LogP5.98
Rot. Bonds13

About 1-[4-[3-(6,6-dimethyl-7-oxooctyl)phenyl]butyl]cyclopropane-1-carboxylic acid

1-[4-[3-(6,6-dimethyl-7-oxooctyl)phenyl]butyl]cyclopropane-1-carboxylic acid (PubChem CID 164595088) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is 1-[4-[3-(6,6-dimethyl-7-oxooctyl)phenyl]butyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[3-(6,6-dimethyl-7-oxooctyl)phenyl]butyl]cyclopropane-1-carboxylic acid
PubChem CID164595088
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name1-[4-[3-(6,6-dimethyl-7-oxooctyl)phenyl]butyl]cyclopropane-1-carboxylic acid
SMILESCC(=O)C(C)(C)CCCCCc1cccc(CCCCC2(C(=O)O)CC2)c1
InChIInChI=1S/C24H36O3/c1-19(25)23(2,3)14-7-4-5-10-20-12-9-13-21(18-20)11-6-8-15-24(16-17-24)22(26)27/h9,12-13,18H,4-8,10-11,14-17H2,1-3H3,(H,26,27)
InChIKeyHLSFQNUKTQNRNX-UHFFFAOYSA-N
XLogP5.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[3-(7,7-dimethyl-8-oxononyl)phenyl]hexyl]cyclopropane-1-carboxylic acid
CID 164595162
1-[4-[3-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid
CID 164595120
8-[2-[5-(1-acetylcyclopropyl)pentyl]phenyl]-3,3-dimethyloctan-2-one
CID 164594994
1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155596542
7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
CID 155770738
1-(4-phenylbutyl)cyclopropane-1-carboxylic acid
CID 114334160
1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid
CID 157481665
1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid
CID 164595037
1-[5-[2-(5-carboxy-5-methylhexyl)-4,5-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770449
1-[6-[2-(7-carboxy-7-methyloctyl)-3,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771292
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(6,6-dimethyl-7-oxooctyl)phenyl]butyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[3-(6,6-dimethyl-7-oxooctyl)phenyl]butyl]cyclopropane-1-carboxylic acid (CID 164595088) is 1-[4-[3-(6,6-dimethyl-7-oxooctyl)phenyl]butyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[3-(6,6-dimethyl-7-oxooctyl)phenyl]butyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[3-(6,6-dimethyl-7-oxooctyl)phenyl]butyl]cyclopropane-1-carboxylic acid is CC(=O)C(C)(C)CCCCCc1cccc(CCCCC2(C(=O)O)CC2)c1.
What is the InChIKey of 1-[4-[3-(6,6-dimethyl-7-oxooctyl)phenyl]butyl]cyclopropane-1-carboxylic acid?
The InChIKey is HLSFQNUKTQNRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O3/c1-19(25)23(2,3)14-7-4-5-10-20-12-9-13-21(18-20)11-6-8-15-24(16-17-24)22(26)27/h9,12-13,18H,4-8,10-11,14-17H2,1-3H3,(H,26,27).
What are the key properties of 1-[4-[3-(6,6-dimethyl-7-oxooctyl)phenyl]butyl]cyclopropane-1-carboxylic acid?
1-[4-[3-(6,6-dimethyl-7-oxooctyl)phenyl]butyl]cyclopropane-1-carboxylic acid has a molecular weight of 372.55 g/mol, XLogP of 5.98, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(6,6-dimethyl-7-oxooctyl)phenyl]butyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 164595088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).