1-[6-[3-(7,7-dimethyl-8-oxononyl)phenyl]hexyl]cyclopropane-1-carboxylic acid

C27H42O3 — CID 164595162

IUPAC1-[6-[3-(7,7-dimethyl-8-oxononyl)phenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESCC(=O)C(C)(C)CCCCCCc1cccc(CCCCCCC2(C(=O)O)CC2)c1
InChIInChI=1S/C27H42O3/c1-22(28)26(2,3)17-10-6-4-8-13-23-15-12-16-24(21-23)14-9-5-7-11-18-27(19-20-27)25(29)30/h12,15-16,21H,4-11,13-14,17-20H2,1-3H3,(H,29,30)
InChIKeyGJVNYCQNJPCOTP-UHFFFAOYSA-N
MW414.63 g/mol
LogP7.15
Rot. Bonds16

About 1-[6-[3-(7,7-dimethyl-8-oxononyl)phenyl]hexyl]cyclopropane-1-carboxylic acid

1-[6-[3-(7,7-dimethyl-8-oxononyl)phenyl]hexyl]cyclopropane-1-carboxylic acid (PubChem CID 164595162) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is 1-[6-[3-(7,7-dimethyl-8-oxononyl)phenyl]hexyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-(7,7-dimethyl-8-oxononyl)phenyl]hexyl]cyclopropane-1-carboxylic acid
PubChem CID164595162
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Name1-[6-[3-(7,7-dimethyl-8-oxononyl)phenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESCC(=O)C(C)(C)CCCCCCc1cccc(CCCCCCC2(C(=O)O)CC2)c1
InChIInChI=1S/C27H42O3/c1-22(28)26(2,3)17-10-6-4-8-13-23-15-12-16-24(21-23)14-9-5-7-11-18-27(19-20-27)25(29)30/h12,15-16,21H,4-11,13-14,17-20H2,1-3H3,(H,29,30)
InChIKeyGJVNYCQNJPCOTP-UHFFFAOYSA-N
XLogP7.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 57.15
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-[4-[3-(6,6-dimethyl-7-oxooctyl)phenyl]butyl]cyclopropane-1-carboxylic acid
CID 164595088
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-[6-[3-(7,7-dimethyl-8-oxononyl)phenyl]hexyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[6-[3-(7,7-dimethyl-8-oxononyl)phenyl]hexyl]cyclopropane-1-carboxylic acid (CID 164595162) is 1-[6-[3-(7,7-dimethyl-8-oxononyl)phenyl]hexyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[6-[3-(7,7-dimethyl-8-oxononyl)phenyl]hexyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[6-[3-(7,7-dimethyl-8-oxononyl)phenyl]hexyl]cyclopropane-1-carboxylic acid is CC(=O)C(C)(C)CCCCCCc1cccc(CCCCCCC2(C(=O)O)CC2)c1.
What is the InChIKey of 1-[6-[3-(7,7-dimethyl-8-oxononyl)phenyl]hexyl]cyclopropane-1-carboxylic acid?
The InChIKey is GJVNYCQNJPCOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O3/c1-22(28)26(2,3)17-10-6-4-8-13-23-15-12-16-24(21-23)14-9-5-7-11-18-27(19-20-27)25(29)30/h12,15-16,21H,4-11,13-14,17-20H2,1-3H3,(H,29,30).
What are the key properties of 1-[6-[3-(7,7-dimethyl-8-oxononyl)phenyl]hexyl]cyclopropane-1-carboxylic acid?
1-[6-[3-(7,7-dimethyl-8-oxononyl)phenyl]hexyl]cyclopropane-1-carboxylic acid has a molecular weight of 414.63 g/mol, XLogP of 7.15, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(7,7-dimethyl-8-oxononyl)phenyl]hexyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 164595162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).