1-[5-[6-(7,7-dimethyloctyl)-2,3-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid

C27H44O2 — CID 159987260

IUPAC1-[5-[6-(7,7-dimethyloctyl)-2,3-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CCCCCCC(C)(C)C)c(CCCCCC2(C(=O)O)CC2)c1C
InChIInChI=1S/C27H44O2/c1-21-15-16-23(13-9-6-7-11-17-26(3,4)5)24(22(21)2)14-10-8-12-18-27(19-20-27)25(28)29/h15-16H,6-14,17-20H2,1-5H3,(H,28,29)
InChIKeyIWNFNOIQYMZFGL-UHFFFAOYSA-N
MW400.65 g/mol
LogP7.81
Rot. Bonds13

About 1-[5-[6-(7,7-dimethyloctyl)-2,3-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid

1-[5-[6-(7,7-dimethyloctyl)-2,3-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid (PubChem CID 159987260) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 1-[5-[6-(7,7-dimethyloctyl)-2,3-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-[6-(7,7-dimethyloctyl)-2,3-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
PubChem CID159987260
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name1-[5-[6-(7,7-dimethyloctyl)-2,3-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CCCCCCC(C)(C)C)c(CCCCCC2(C(=O)O)CC2)c1C
InChIInChI=1S/C27H44O2/c1-21-15-16-23(13-9-6-7-11-17-26(3,4)5)24(22(21)2)14-10-8-12-18-27(19-20-27)25(28)29/h15-16H,6-14,17-20H2,1-5H3,(H,28,29)
InChIKeyIWNFNOIQYMZFGL-UHFFFAOYSA-N
XLogP7.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771119
1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155596238
1-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 157385274
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770986
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-[5-[2-(5,5-dimethylhexyl)-3,4,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[6-[2-(7,7-dimethyloctyl)-6-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 160920465
1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770646
1-[5-[2,3-dihydroxy-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2,3-dimethyl-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dimethyl-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid
CID 160909227
1-[5-[2-(6,6-dimethylheptyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 159795364
1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155596542
1-[6-[2-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770622
1-[6-[2-(7-carboxy-7-methyloctyl)-3,4,6-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771094

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-(7,7-dimethyloctyl)-2,3-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[5-[6-(7,7-dimethyloctyl)-2,3-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid (CID 159987260) is 1-[5-[6-(7,7-dimethyloctyl)-2,3-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[5-[6-(7,7-dimethyloctyl)-2,3-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[5-[6-(7,7-dimethyloctyl)-2,3-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid is Cc1ccc(CCCCCCC(C)(C)C)c(CCCCCC2(C(=O)O)CC2)c1C.
What is the InChIKey of 1-[5-[6-(7,7-dimethyloctyl)-2,3-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid?
The InChIKey is IWNFNOIQYMZFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O2/c1-21-15-16-23(13-9-6-7-11-17-26(3,4)5)24(22(21)2)14-10-8-12-18-27(19-20-27)25(28)29/h15-16H,6-14,17-20H2,1-5H3,(H,28,29).
What are the key properties of 1-[5-[6-(7,7-dimethyloctyl)-2,3-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid?
1-[5-[6-(7,7-dimethyloctyl)-2,3-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid has a molecular weight of 400.65 g/mol, XLogP of 7.81, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-(7,7-dimethyloctyl)-2,3-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 159987260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).