(E)-4-(3-chlorophenyl)hex-3-enoic acid

C12H13ClO2 — CID 83950159

IUPAC(E)-4-(3-chlorophenyl)hex-3-enoic acid
SMILESCC/C(=C\CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-2-9(6-7-12(14)15)10-4-3-5-11(13)8-10/h3-6,8H,2,7H2,1H3,(H,14,15)/b9-6+
InChIKeySJYGBIQRGFTZGT-RMKNXTFCSA-N
MW224.69 g/mol
LogP3.61
Rot. Bonds4

About (E)-4-(3-chlorophenyl)hex-3-enoic acid

(E)-4-(3-chlorophenyl)hex-3-enoic acid (PubChem CID 83950159) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is (E)-4-(3-chlorophenyl)hex-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-chlorophenyl)hex-3-enoic acid
PubChem CID83950159
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name(E)-4-(3-chlorophenyl)hex-3-enoic acid
SMILESCC/C(=C\CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-2-9(6-7-12(14)15)10-4-3-5-11(13)8-10/h3-6,8H,2,7H2,1H3,(H,14,15)/b9-6+
InChIKeySJYGBIQRGFTZGT-RMKNXTFCSA-N
XLogP3.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (E)-4-(3-chlorophenyl)hex-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-(3-chlorophenyl)pent-3-enoic acid
CID 83950160
3-(3-chlorophenyl)-2-fluoropent-2-enoic acid
CID 79729003
2-[(3-chlorobenzoyl)-ethylamino]acetic acid
CID 61021485
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
1-(3-chlorophenyl)-3,3,3-trideuteriopropan-1-one
CID 122651626
benzoic acid;3-chlorobenzoic acid
CID 162034638
(E)-4-amino-3-(3-chlorophenyl)but-2-en-1-ol
CID 172583598
(2E)-1-(3-chlorophenyl)-2-ethylidenepentan-1-one
CID 56618238
methyl 3-chlorobenzenecarboperoxoate
CID 118256511
1-(3-chlorophenyl)butane-1,3-dione
CID 15256966
2-(3-chlorophenyl)-3-fluoroprop-2-en-1-ol
CID 70429367
3-chloro-N,N-dipropylbenzamide
CID 669182

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-chlorophenyl)hex-3-enoic acid?
The IUPAC name of (E)-4-(3-chlorophenyl)hex-3-enoic acid (CID 83950159) is (E)-4-(3-chlorophenyl)hex-3-enoic acid.
What is the SMILES notation for (E)-4-(3-chlorophenyl)hex-3-enoic acid?
The canonical SMILES for (E)-4-(3-chlorophenyl)hex-3-enoic acid is CC/C(=C\CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of (E)-4-(3-chlorophenyl)hex-3-enoic acid?
The InChIKey is SJYGBIQRGFTZGT-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-2-9(6-7-12(14)15)10-4-3-5-11(13)8-10/h3-6,8H,2,7H2,1H3,(H,14,15)/b9-6+.
What are the key properties of (E)-4-(3-chlorophenyl)hex-3-enoic acid?
(E)-4-(3-chlorophenyl)hex-3-enoic acid has a molecular weight of 224.69 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-chlorophenyl)hex-3-enoic acid is sourced from PubChem (CID 83950159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).