(E)-3-(3-cyanophenyl)-4-methylpent-2-enoic acid

C13H13NO2 — CID 70094853

IUPAC(E)-3-(3-cyanophenyl)-4-methylpent-2-enoic acid
SMILESCC(C)/C(=C\C(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C13H13NO2/c1-9(2)12(7-13(15)16)11-5-3-4-10(6-11)8-14/h3-7,9H,1-2H3,(H,15,16)/b12-7+
InChIKeyIQSAMFJRZUSAIG-KPKJPENVSA-N
MW215.25 g/mol
LogP2.68
Rot. Bonds3

About (E)-3-(3-cyanophenyl)-4-methylpent-2-enoic acid

(E)-3-(3-cyanophenyl)-4-methylpent-2-enoic acid (PubChem CID 70094853) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (E)-3-(3-cyanophenyl)-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-cyanophenyl)-4-methylpent-2-enoic acid
PubChem CID70094853
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(E)-3-(3-cyanophenyl)-4-methylpent-2-enoic acid
SMILESCC(C)/C(=C\C(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C13H13NO2/c1-9(2)12(7-13(15)16)11-5-3-4-10(6-11)8-14/h3-7,9H,1-2H3,(H,15,16)/b12-7+
InChIKeyIQSAMFJRZUSAIG-KPKJPENVSA-N
XLogP2.68
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-(2-cyanoacetyl)benzonitrile
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N-(2-bromopropyl)-3-cyanobenzamide
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-cyanophenyl)-4-methylpent-2-enoic acid?
The IUPAC name of (E)-3-(3-cyanophenyl)-4-methylpent-2-enoic acid (CID 70094853) is (E)-3-(3-cyanophenyl)-4-methylpent-2-enoic acid.
What is the SMILES notation for (E)-3-(3-cyanophenyl)-4-methylpent-2-enoic acid?
The canonical SMILES for (E)-3-(3-cyanophenyl)-4-methylpent-2-enoic acid is CC(C)/C(=C\C(=O)O)c1cccc(C#N)c1.
What is the InChIKey of (E)-3-(3-cyanophenyl)-4-methylpent-2-enoic acid?
The InChIKey is IQSAMFJRZUSAIG-KPKJPENVSA-N. The full InChI is InChI=1S/C13H13NO2/c1-9(2)12(7-13(15)16)11-5-3-4-10(6-11)8-14/h3-7,9H,1-2H3,(H,15,16)/b12-7+.
What are the key properties of (E)-3-(3-cyanophenyl)-4-methylpent-2-enoic acid?
(E)-3-(3-cyanophenyl)-4-methylpent-2-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-cyanophenyl)-4-methylpent-2-enoic acid is sourced from PubChem (CID 70094853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).