1-(4-phenylbutyl)cyclopropane-1-carboxylic acid

C14H18O2 — CID 114334160

IUPAC1-(4-phenylbutyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CCCCc2ccccc2)CC1
InChIInChI=1S/C14H18O2/c15-13(16)14(10-11-14)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,15,16)
InChIKeyDFQXKLMAYYSBJP-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.26
Rot. Bonds6

About 1-(4-phenylbutyl)cyclopropane-1-carboxylic acid

1-(4-phenylbutyl)cyclopropane-1-carboxylic acid (PubChem CID 114334160) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(4-phenylbutyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-phenylbutyl)cyclopropane-1-carboxylic acid
PubChem CID114334160
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-(4-phenylbutyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CCCCc2ccccc2)CC1
InChIInChI=1S/C14H18O2/c15-13(16)14(10-11-14)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,15,16)
InChIKeyDFQXKLMAYYSBJP-UHFFFAOYSA-N
XLogP3.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.26
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-(4-phenylbutyl)cyclobutane-1-carboxylic acid
CID 114334159
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
1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid
CID 164595174
3-(3-phenylpropyl)oxolane-3-carboxylic acid
CID 62738542
1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770646
methyl 1-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 86231403
1-[5-[3-[4-(1-carboxycyclopropyl)butyl]-2-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155596549
2-(4-phenylbutyl)thiolane-2-carboxylic acid
CID 114335015
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770986
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylbutyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(4-phenylbutyl)cyclopropane-1-carboxylic acid (CID 114334160) is 1-(4-phenylbutyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(4-phenylbutyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(4-phenylbutyl)cyclopropane-1-carboxylic acid is O=C(O)C1(CCCCc2ccccc2)CC1.
What is the InChIKey of 1-(4-phenylbutyl)cyclopropane-1-carboxylic acid?
The InChIKey is DFQXKLMAYYSBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c15-13(16)14(10-11-14)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,15,16).
What are the key properties of 1-(4-phenylbutyl)cyclopropane-1-carboxylic acid?
1-(4-phenylbutyl)cyclopropane-1-carboxylic acid has a molecular weight of 218.30 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylbutyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114334160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).