1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid

C27H40O3 — CID 164595174

IUPAC1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESCC(=O)C1(CCCCCCc2ccccc2CCCCCCC2(C(=O)O)CC2)CC1
InChIInChI=1S/C27H40O3/c1-22(28)26(18-19-26)16-10-4-2-6-12-23-14-8-9-15-24(23)13-7-3-5-11-17-27(20-21-27)25(29)30/h8-9,14-15H,2-7,10-13,16-21H2,1H3,(H,29,30)
InChIKeyNGNOUSPOBGOJNS-UHFFFAOYSA-N
MW412.61 g/mol
LogP6.91
Rot. Bonds16

About 1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid

1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid (PubChem CID 164595174) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is 1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid
PubChem CID164595174
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESCC(=O)C1(CCCCCCc2ccccc2CCCCCCC2(C(=O)O)CC2)CC1
InChIInChI=1S/C27H40O3/c1-22(28)26(18-19-26)16-10-4-2-6-12-23-14-8-9-15-24(23)13-7-3-5-11-17-27(20-21-27)25(29)30/h8-9,14-15H,2-7,10-13,16-21H2,1H3,(H,29,30)
InChIKeyNGNOUSPOBGOJNS-UHFFFAOYSA-N
XLogP6.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-[4-(1-methylcyclopropyl)butyl]phenyl]butyl]cyclopropane-1-carboxylic acid;1-[5-[2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-[6-(1-methylcyclopropyl)hexyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-[5-(1-methylcyclopropyl)pentyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[3-[2-[3-(1-methylcyclopropyl)propyl]phenyl]propyl]cyclopropane-1-carboxylic acid
CID 157132833
1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid
CID 164595037
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-[5-[3-[4-(1-carboxycyclopropyl)butyl]-2-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155596549
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-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596353
1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155596512
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-5-methylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770756
1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770706
1-(4-phenylbutyl)cyclopropane-1-carboxylic acid
CID 114334160
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-5-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770580

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid (CID 164595174) is 1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid is CC(=O)C1(CCCCCCc2ccccc2CCCCCCC2(C(=O)O)CC2)CC1.
What is the InChIKey of 1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid?
The InChIKey is NGNOUSPOBGOJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O3/c1-22(28)26(18-19-26)16-10-4-2-6-12-23-14-8-9-15-24(23)13-7-3-5-11-17-27(20-21-27)25(29)30/h8-9,14-15H,2-7,10-13,16-21H2,1H3,(H,29,30).
What are the key properties of 1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid?
1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid has a molecular weight of 412.61 g/mol, XLogP of 6.91, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 164595174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).