1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid

C25H36O3 — CID 164595037

IUPAC1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid
SMILESCC(=O)C1(CCCCCCc2ccc(CCCCC3(C(=O)O)CC3)cc2)CC1
InChIInChI=1S/C25H36O3/c1-20(26)24(16-17-24)14-6-3-2-4-8-21-10-12-22(13-11-21)9-5-7-15-25(18-19-25)23(27)28/h10-13H,2-9,14-19H2,1H3,(H,27,28)
InChIKeyNCLXEJFHIZSUBO-UHFFFAOYSA-N
MW384.56 g/mol
LogP6.13
Rot. Bonds14

About 1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid

1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid (PubChem CID 164595037) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid
PubChem CID164595037
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid
SMILESCC(=O)C1(CCCCCCc2ccc(CCCCC3(C(=O)O)CC3)cc2)CC1
InChIInChI=1S/C25H36O3/c1-20(26)24(16-17-24)14-6-3-2-4-8-21-10-12-22(13-11-21)9-5-7-15-25(18-19-25)23(27)28/h10-13H,2-9,14-19H2,1H3,(H,27,28)
InChIKeyNCLXEJFHIZSUBO-UHFFFAOYSA-N
XLogP6.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 56.13
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-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid
CID 164595120
1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid
CID 164595174
1-(4-phenylbutyl)cyclopropane-1-carboxylic acid
CID 114334160
1-[6-[5-[4-(1-carboxycyclopropyl)butyl]-2-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596630
1-(4-phenylbutyl)cyclobutane-1-carboxylic acid
CID 114334159
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770986
1-[6-[4-[4-(1-carboxycyclopropyl)butyl]-3-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596503
1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770646
1-[6-[3-(7,7-dimethyl-8-oxononyl)phenyl]hexyl]cyclopropane-1-carboxylic acid
CID 164595162
1-[4-[3-(6,6-dimethyl-7-oxooctyl)phenyl]butyl]cyclopropane-1-carboxylic acid
CID 164595088
1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155596512
1-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596353

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid (CID 164595037) is 1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid is CC(=O)C1(CCCCCCc2ccc(CCCCC3(C(=O)O)CC3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid?
The InChIKey is NCLXEJFHIZSUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O3/c1-20(26)24(16-17-24)14-6-3-2-4-8-21-10-12-22(13-11-21)9-5-7-15-25(18-19-25)23(27)28/h10-13H,2-9,14-19H2,1H3,(H,27,28).
What are the key properties of 1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid has a molecular weight of 384.56 g/mol, XLogP of 6.13, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 164595037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).