3-(3-cyclobutylphenyl)prop-2-ynoic acid

C13H12O2 — CID 114605924

IUPAC3-(3-cyclobutylphenyl)prop-2-ynoic acid
SMILESO=C(O)C#Cc1cccc(C2CCC2)c1
InChIInChI=1S/C13H12O2/c14-13(15)8-7-10-3-1-6-12(9-10)11-4-2-5-11/h1,3,6,9,11H,2,4-5H2,(H,14,15)
InChIKeyKPDQWZURPGLAGT-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.39
Rot. Bonds1

About 3-(3-cyclobutylphenyl)prop-2-ynoic acid

3-(3-cyclobutylphenyl)prop-2-ynoic acid (PubChem CID 114605924) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-(3-cyclobutylphenyl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(3-cyclobutylphenyl)prop-2-ynoic acid
PubChem CID114605924
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name3-(3-cyclobutylphenyl)prop-2-ynoic acid
SMILESO=C(O)C#Cc1cccc(C2CCC2)c1
InChIInChI=1S/C13H12O2/c14-13(15)8-7-10-3-1-6-12(9-10)11-4-2-5-11/h1,3,6,9,11H,2,4-5H2,(H,14,15)
InChIKeyKPDQWZURPGLAGT-UHFFFAOYSA-N
XLogP2.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-dicyclohexylbenzene;hydrogen peroxide
CID 88772360
3-(3-cyanophenyl)prop-2-ynoic acid
CID 63639915
2-(3-cyclobutylphenyl)-2,2-difluoroacetic acid
CID 114605676
3-cyclohexylphenol
CID 16036
3-(3-acetylphenyl)prop-2-ynoic acid
CID 170904208
3-amino-1-(3-cycloheptylphenyl)propan-1-one
CID 117365936
3-amino-3-(3-cyclobutylphenyl)propanoic acid
CID 83837155
3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile
CID 114601548
3-cyclobutylbenzenethiol
CID 139494537
3-(3-cyclopentylphenyl)propanoic acid
CID 83836630
3-(azepan-4-yl)benzonitrile
CID 141182585
2-amino-1-(3-cyclohexylphenyl)ethanone
CID 83836181

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclobutylphenyl)prop-2-ynoic acid?
The IUPAC name of 3-(3-cyclobutylphenyl)prop-2-ynoic acid (CID 114605924) is 3-(3-cyclobutylphenyl)prop-2-ynoic acid.
What is the SMILES notation for 3-(3-cyclobutylphenyl)prop-2-ynoic acid?
The canonical SMILES for 3-(3-cyclobutylphenyl)prop-2-ynoic acid is O=C(O)C#Cc1cccc(C2CCC2)c1.
What is the InChIKey of 3-(3-cyclobutylphenyl)prop-2-ynoic acid?
The InChIKey is KPDQWZURPGLAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2/c14-13(15)8-7-10-3-1-6-12(9-10)11-4-2-5-11/h1,3,6,9,11H,2,4-5H2,(H,14,15).
What are the key properties of 3-(3-cyclobutylphenyl)prop-2-ynoic acid?
3-(3-cyclobutylphenyl)prop-2-ynoic acid has a molecular weight of 200.24 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclobutylphenyl)prop-2-ynoic acid is sourced from PubChem (CID 114605924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).