(3E)-4-chloro-2,3-dimethylhexa-1,3-diene

C8H13Cl — CID 5372749

IUPAC(3E)-4-chloro-2,3-dimethylhexa-1,3-diene
SMILESC=C(C)/C(C)=C(/Cl)CC
InChIInChI=1S/C8H13Cl/c1-5-8(9)7(4)6(2)3/h2,5H2,1,3-4H3/b8-7+
InChIKeyRIDCARBEKJXPKS-BQYQJAHWSA-N
MW144.64 g/mol
LogP3.49
Rot. Bonds2

About (3E)-4-chloro-2,3-dimethylhexa-1,3-diene

(3E)-4-chloro-2,3-dimethylhexa-1,3-diene (PubChem CID 5372749) has the molecular formula C8H13Cl and a molecular weight of 144.64 g/mol. Its IUPAC name is (3E)-4-chloro-2,3-dimethylhexa-1,3-diene.

Molecular Properties

Compound Name(3E)-4-chloro-2,3-dimethylhexa-1,3-diene
PubChem CID5372749
Molecular FormulaC8H13Cl
Molecular Weight144.64 g/mol
Exact Mass144.07
IUPAC Name(3E)-4-chloro-2,3-dimethylhexa-1,3-diene
SMILESC=C(C)/C(C)=C(/Cl)CC
InChIInChI=1S/C8H13Cl/c1-5-8(9)7(4)6(2)3/h2,5H2,1,3-4H3/b8-7+
InChIKeyRIDCARBEKJXPKS-BQYQJAHWSA-N
XLogP3.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.64
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3E)-4-chloro-2,3-dimethylhexa-1,3-diene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-4-chloro-2,3-dimethylhexa-1,3-diene?
The IUPAC name of (3E)-4-chloro-2,3-dimethylhexa-1,3-diene (CID 5372749) is (3E)-4-chloro-2,3-dimethylhexa-1,3-diene.
What is the SMILES notation for (3E)-4-chloro-2,3-dimethylhexa-1,3-diene?
The canonical SMILES for (3E)-4-chloro-2,3-dimethylhexa-1,3-diene is C=C(C)/C(C)=C(/Cl)CC.
What is the InChIKey of (3E)-4-chloro-2,3-dimethylhexa-1,3-diene?
The InChIKey is RIDCARBEKJXPKS-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H13Cl/c1-5-8(9)7(4)6(2)3/h2,5H2,1,3-4H3/b8-7+.
What are the key properties of (3E)-4-chloro-2,3-dimethylhexa-1,3-diene?
(3E)-4-chloro-2,3-dimethylhexa-1,3-diene has a molecular weight of 144.64 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-chloro-2,3-dimethylhexa-1,3-diene is sourced from PubChem (CID 5372749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).