2-(cyclopentanecarbonyl)-3-phenylprop-2-enoic acid

C15H16O3 — CID 144576861

IUPAC2-(cyclopentanecarbonyl)-3-phenylprop-2-enoic acid
SMILESO=C(O)C(=Cc1ccccc1)C(=O)C1CCCC1
InChIInChI=1S/C15H16O3/c16-14(12-8-4-5-9-12)13(15(17)18)10-11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2,(H,17,18)
InChIKeyBBHZAQJRRRZDKE-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.91
Rot. Bonds4

About 2-(cyclopentanecarbonyl)-3-phenylprop-2-enoic acid

2-(cyclopentanecarbonyl)-3-phenylprop-2-enoic acid (PubChem CID 144576861) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(cyclopentanecarbonyl)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name2-(cyclopentanecarbonyl)-3-phenylprop-2-enoic acid
PubChem CID144576861
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name2-(cyclopentanecarbonyl)-3-phenylprop-2-enoic acid
SMILESO=C(O)C(=Cc1ccccc1)C(=O)C1CCCC1
InChIInChI=1S/C15H16O3/c16-14(12-8-4-5-9-12)13(15(17)18)10-11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2,(H,17,18)
InChIKeyBBHZAQJRRRZDKE-UHFFFAOYSA-N
XLogP2.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-benzylidene-1-cyclohexylbutane-1,3-dione
CID 134963614
(Z)-2-cyclohexyl-3-phenylprop-2-enoic acid
CID 15445735
2-cyclohexyl-3-phenylprop-2-enal
CID 85353011
2-carboxy-3-phenylprop-2-enoate
CID 5248661
2-(dihydroxycarbamoyl)-3-phenylprop-2-enoic acid
CID 87495750
2-(cyclohexylmethyl)-3-phenylprop-2-enoic acid
CID 68815602
(Z)-1-cyclopentyl-N,N-dimethyl-2-phenylethenamine
CID 134993841
[(E)-1-cyclobutyl-2-phenylethenyl]selanylbenzene
CID 177428467
(3R)-1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylic acid
CID 92659285
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
2-(cyclohexylmethoxy)-3-phenylprop-2-enoic acid
CID 54385999
[(E)-3-cyclopentyl-2-methyl-3-oxoprop-1-enyl]-phenyliodanium
CID 14196223

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentanecarbonyl)-3-phenylprop-2-enoic acid?
The IUPAC name of 2-(cyclopentanecarbonyl)-3-phenylprop-2-enoic acid (CID 144576861) is 2-(cyclopentanecarbonyl)-3-phenylprop-2-enoic acid.
What is the SMILES notation for 2-(cyclopentanecarbonyl)-3-phenylprop-2-enoic acid?
The canonical SMILES for 2-(cyclopentanecarbonyl)-3-phenylprop-2-enoic acid is O=C(O)C(=Cc1ccccc1)C(=O)C1CCCC1.
What is the InChIKey of 2-(cyclopentanecarbonyl)-3-phenylprop-2-enoic acid?
The InChIKey is BBHZAQJRRRZDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c16-14(12-8-4-5-9-12)13(15(17)18)10-11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2,(H,17,18).
What are the key properties of 2-(cyclopentanecarbonyl)-3-phenylprop-2-enoic acid?
2-(cyclopentanecarbonyl)-3-phenylprop-2-enoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentanecarbonyl)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 144576861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).