(Z)-2-cyano-3-ethyl-4-phenylpent-2-enoic acid

C14H15NO2 — CID 70301287

IUPAC(Z)-2-cyano-3-ethyl-4-phenylpent-2-enoic acid
SMILESCC/C(=C(\C#N)C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C14H15NO2/c1-3-12(13(9-15)14(16)17)10(2)11-7-5-4-6-8-11/h4-8,10H,3H2,1-2H3,(H,16,17)/b13-12-
InChIKeyDZCRHBRVCYQLPK-SEYXRHQNSA-N
MW229.28 g/mol
LogP3.10
Rot. Bonds4

About (Z)-2-cyano-3-ethyl-4-phenylpent-2-enoic acid

(Z)-2-cyano-3-ethyl-4-phenylpent-2-enoic acid (PubChem CID 70301287) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (Z)-2-cyano-3-ethyl-4-phenylpent-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-ethyl-4-phenylpent-2-enoic acid
PubChem CID70301287
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(Z)-2-cyano-3-ethyl-4-phenylpent-2-enoic acid
SMILESCC/C(=C(\C#N)C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C14H15NO2/c1-3-12(13(9-15)14(16)17)10(2)11-7-5-4-6-8-11/h4-8,10H,3H2,1-2H3,(H,16,17)/b13-12-
InChIKeyDZCRHBRVCYQLPK-SEYXRHQNSA-N
XLogP3.10
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-4-phenyl-3-(1-phenylethyl)pent-2-enoate
CID 22388741
2-(4-phenylhexan-3-ylidene)propanedinitrile
CID 101138983
2-phenylpropanoic acid;hydrate
CID 139796091
propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate
CID 95004841
ethyl (2S)-2-phenylpropanoate
CID 7204861
1-[(E)-3-ethyl-4-phenylpent-2-en-2-yl]-4-phenylbenzene
CID 142424624
2-cyanoethyl 2-phenylpropanoate
CID 172839466
1-phenylpropyl 2-phenylpropanoate
CID 174489936
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
2-cyano-3-hydroxy-N-(2-phenylpropyl)but-2-enamide
CID 67839967
ethane-1,2-diol;2-phenylpropanoic acid
CID 175461834

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-ethyl-4-phenylpent-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-ethyl-4-phenylpent-2-enoic acid (CID 70301287) is (Z)-2-cyano-3-ethyl-4-phenylpent-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-ethyl-4-phenylpent-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-ethyl-4-phenylpent-2-enoic acid is CC/C(=C(\C#N)C(=O)O)C(C)c1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-ethyl-4-phenylpent-2-enoic acid?
The InChIKey is DZCRHBRVCYQLPK-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-12(13(9-15)14(16)17)10(2)11-7-5-4-6-8-11/h4-8,10H,3H2,1-2H3,(H,16,17)/b13-12-.
What are the key properties of (Z)-2-cyano-3-ethyl-4-phenylpent-2-enoic acid?
(Z)-2-cyano-3-ethyl-4-phenylpent-2-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-ethyl-4-phenylpent-2-enoic acid is sourced from PubChem (CID 70301287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).