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

C15H20O2 — CID 114334159

IUPAC1-(4-phenylbutyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CCCCc2ccccc2)CCC1
InChIInChI=1S/C15H20O2/c16-14(17)15(11-6-12-15)10-5-4-9-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H,16,17)
InChIKeySXUBKECFUQIJJI-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.65
Rot. Bonds6

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

1-(4-phenylbutyl)cyclobutane-1-carboxylic acid (PubChem CID 114334159) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 1-(4-phenylbutyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-phenylbutyl)cyclobutane-1-carboxylic acid
PubChem CID114334159
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name1-(4-phenylbutyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CCCCc2ccccc2)CCC1
InChIInChI=1S/C15H20O2/c16-14(17)15(11-6-12-15)10-5-4-9-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H,16,17)
InChIKeySXUBKECFUQIJJI-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.65
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)cyclopropane-1-carboxylic acid
CID 114334160
1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid
CID 164595037
2-(4-phenylbutyl)thiolane-2-carboxylic acid
CID 114335015
1-[4-[3-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid
CID 164595120
3-(3-phenylpropyl)oxolane-3-carboxylic acid
CID 62738542
1-[5-(1-carboxycyclopentyl)pentyl]cyclopentane-1-carboxylic acid
CID 54469920
1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid
CID 164595174
1-[5-(1-carboxycyclohexyl)pentyl]cyclohexane-1-carboxylic acid
CID 19090977
(3R)-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 95402837
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylbutyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-phenylbutyl)cyclobutane-1-carboxylic acid (CID 114334159) is 1-(4-phenylbutyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-phenylbutyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-phenylbutyl)cyclobutane-1-carboxylic acid is O=C(O)C1(CCCCc2ccccc2)CCC1.
What is the InChIKey of 1-(4-phenylbutyl)cyclobutane-1-carboxylic acid?
The InChIKey is SXUBKECFUQIJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c16-14(17)15(11-6-12-15)10-5-4-9-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H,16,17).
What are the key properties of 1-(4-phenylbutyl)cyclobutane-1-carboxylic acid?
1-(4-phenylbutyl)cyclobutane-1-carboxylic acid has a molecular weight of 232.32 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylbutyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 114334159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).