4-cyclopropyl-3-phenylbutanoic acid

C13H16O2 — CID 19827393

IUPAC4-cyclopropyl-3-phenylbutanoic acid
SMILESO=C(O)CC(CC1CC1)c1ccccc1
InChIInChI=1S/C13H16O2/c14-13(15)9-12(8-10-6-7-10)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,14,15)
InChIKeyYLMNFBXRKIMMBW-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.05
Rot. Bonds5

About 4-cyclopropyl-3-phenylbutanoic acid

4-cyclopropyl-3-phenylbutanoic acid (PubChem CID 19827393) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-cyclopropyl-3-phenylbutanoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-phenylbutanoic acid
PubChem CID19827393
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name4-cyclopropyl-3-phenylbutanoic acid
SMILESO=C(O)CC(CC1CC1)c1ccccc1
InChIInChI=1S/C13H16O2/c14-13(15)9-12(8-10-6-7-10)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,14,15)
InChIKeyYLMNFBXRKIMMBW-UHFFFAOYSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-4-cyclobutyl-3-phenylbutanoic acid
CID 165405443
ethane;3-phenylpentanoic acid
CID 142147200
5-[(4-hydroxycyclohexyl)amino]-5-oxo-3-phenylpentanoic acid
CID 102551934
(3R)-3,5-diphenylpentanoic acid
CID 821797
3-[[2-(cyclopropylmethylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61157097
4-cyclohexyl-3-phenylbutanal;hydrate
CID 174480187
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
(3R)-6,6,6-trifluoro-5-oxo-3-phenylhexanoic acid
CID 11459617
(2S)-3-cyclopentyl-2-phenylpropanoic acid
CID 94855821
ethyl 4-cyclopropyl-3-(3-hydroxyphenyl)butanoate
CID 76598792
[(2S)-1-cyclopropylpropan-2-yl]benzene
CID 169109278

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-phenylbutanoic acid?
The IUPAC name of 4-cyclopropyl-3-phenylbutanoic acid (CID 19827393) is 4-cyclopropyl-3-phenylbutanoic acid.
What is the SMILES notation for 4-cyclopropyl-3-phenylbutanoic acid?
The canonical SMILES for 4-cyclopropyl-3-phenylbutanoic acid is O=C(O)CC(CC1CC1)c1ccccc1.
What is the InChIKey of 4-cyclopropyl-3-phenylbutanoic acid?
The InChIKey is YLMNFBXRKIMMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c14-13(15)9-12(8-10-6-7-10)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,14,15).
What are the key properties of 4-cyclopropyl-3-phenylbutanoic acid?
4-cyclopropyl-3-phenylbutanoic acid has a molecular weight of 204.27 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-phenylbutanoic acid is sourced from PubChem (CID 19827393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).