1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methylbenzene

C14H17Cl — CID 102046771

IUPAC1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methylbenzene
SMILESCC(C)=C(Cl)/C=C/Cc1ccc(C)cc1
InChIInChI=1S/C14H17Cl/c1-11(2)14(15)6-4-5-13-9-7-12(3)8-10-13/h4,6-10H,5H2,1-3H3/b6-4+
InChIKeyQWBSODWYGQVECG-GQCTYLIASA-N
MW220.74 g/mol
LogP4.63
Rot. Bonds3

About 1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methylbenzene

1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methylbenzene (PubChem CID 102046771) has the molecular formula C14H17Cl and a molecular weight of 220.74 g/mol. Its IUPAC name is 1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methylbenzene
PubChem CID102046771
Molecular FormulaC14H17Cl
Molecular Weight220.74 g/mol
Exact Mass220.10
IUPAC Name1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methylbenzene
SMILESCC(C)=C(Cl)/C=C/Cc1ccc(C)cc1
InChIInChI=1S/C14H17Cl/c1-11(2)14(15)6-4-5-13-9-7-12(3)8-10-13/h4,6-10H,5H2,1-3H3/b6-4+
InChIKeyQWBSODWYGQVECG-GQCTYLIASA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.74
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methylbenzene 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 1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methylbenzene?
The IUPAC name of 1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methylbenzene (CID 102046771) is 1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methylbenzene.
What is the SMILES notation for 1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methylbenzene?
The canonical SMILES for 1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methylbenzene is CC(C)=C(Cl)/C=C/Cc1ccc(C)cc1.
What is the InChIKey of 1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methylbenzene?
The InChIKey is QWBSODWYGQVECG-GQCTYLIASA-N. The full InChI is InChI=1S/C14H17Cl/c1-11(2)14(15)6-4-5-13-9-7-12(3)8-10-13/h4,6-10H,5H2,1-3H3/b6-4+.
What are the key properties of 1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methylbenzene?
1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methylbenzene has a molecular weight of 220.74 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-4-chloro-5-methylhexa-2,4-dienyl]-4-methylbenzene is sourced from PubChem (CID 102046771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).