(E)-3-(4-chlorophenyl)hept-2-enoic acid

C13H15ClO2 — CID 82049214

IUPAC(E)-3-(4-chlorophenyl)hept-2-enoic acid
SMILESCCCC/C(=C\C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO2/c1-2-3-4-11(9-13(15)16)10-5-7-12(14)8-6-10/h5-9H,2-4H2,1H3,(H,15,16)/b11-9+
InChIKeyIKPWNQHOMTXUCV-PKNBQFBNSA-N
MW238.71 g/mol
LogP4.00
Rot. Bonds5

About (E)-3-(4-chlorophenyl)hept-2-enoic acid

(E)-3-(4-chlorophenyl)hept-2-enoic acid (PubChem CID 82049214) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)hept-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)hept-2-enoic acid
PubChem CID82049214
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name(E)-3-(4-chlorophenyl)hept-2-enoic acid
SMILESCCCC/C(=C\C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO2/c1-2-3-4-11(9-13(15)16)10-5-7-12(14)8-6-10/h5-9H,2-4H2,1H3,(H,15,16)/b11-9+
InChIKeyIKPWNQHOMTXUCV-PKNBQFBNSA-N
XLogP4.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)hept-2-enoic acid?
The IUPAC name of (E)-3-(4-chlorophenyl)hept-2-enoic acid (CID 82049214) is (E)-3-(4-chlorophenyl)hept-2-enoic acid.
What is the SMILES notation for (E)-3-(4-chlorophenyl)hept-2-enoic acid?
The canonical SMILES for (E)-3-(4-chlorophenyl)hept-2-enoic acid is CCCC/C(=C\C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)hept-2-enoic acid?
The InChIKey is IKPWNQHOMTXUCV-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-2-3-4-11(9-13(15)16)10-5-7-12(14)8-6-10/h5-9H,2-4H2,1H3,(H,15,16)/b11-9+.
What are the key properties of (E)-3-(4-chlorophenyl)hept-2-enoic acid?
(E)-3-(4-chlorophenyl)hept-2-enoic acid has a molecular weight of 238.71 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)hept-2-enoic acid is sourced from PubChem (CID 82049214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).