2-[(1E)-hexa-1,5-dienyl]-1,3-dimethylbenzene

C14H18 — CID 102344241

IUPAC2-[(1E)-hexa-1,5-dienyl]-1,3-dimethylbenzene
SMILESC=CCC/C=C/c1c(C)cccc1C
InChIInChI=1S/C14H18/c1-4-5-6-7-11-14-12(2)9-8-10-13(14)3/h4,7-11H,1,5-6H2,2-3H3/b11-7+
InChIKeyLMFOMPCOOOBTCO-YRNVUSSQSA-N
MW186.30 g/mol
LogP4.28
Rot. Bonds4

About 2-[(1E)-hexa-1,5-dienyl]-1,3-dimethylbenzene

2-[(1E)-hexa-1,5-dienyl]-1,3-dimethylbenzene (PubChem CID 102344241) has the molecular formula C14H18 and a molecular weight of 186.30 g/mol. Its IUPAC name is 2-[(1E)-hexa-1,5-dienyl]-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[(1E)-hexa-1,5-dienyl]-1,3-dimethylbenzene
PubChem CID102344241
Molecular FormulaC14H18
Molecular Weight186.30 g/mol
Exact Mass186.14
IUPAC Name2-[(1E)-hexa-1,5-dienyl]-1,3-dimethylbenzene
SMILESC=CCC/C=C/c1c(C)cccc1C
InChIInChI=1S/C14H18/c1-4-5-6-7-11-14-12(2)9-8-10-13(14)3/h4,7-11H,1,5-6H2,2-3H3/b11-7+
InChIKeyLMFOMPCOOOBTCO-YRNVUSSQSA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[(1E)-hexa-1,5-dienyl]-1,3-dimethylbenzene 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 2-[(1E)-hexa-1,5-dienyl]-1,3-dimethylbenzene?
The IUPAC name of 2-[(1E)-hexa-1,5-dienyl]-1,3-dimethylbenzene (CID 102344241) is 2-[(1E)-hexa-1,5-dienyl]-1,3-dimethylbenzene.
What is the SMILES notation for 2-[(1E)-hexa-1,5-dienyl]-1,3-dimethylbenzene?
The canonical SMILES for 2-[(1E)-hexa-1,5-dienyl]-1,3-dimethylbenzene is C=CCC/C=C/c1c(C)cccc1C.
What is the InChIKey of 2-[(1E)-hexa-1,5-dienyl]-1,3-dimethylbenzene?
The InChIKey is LMFOMPCOOOBTCO-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H18/c1-4-5-6-7-11-14-12(2)9-8-10-13(14)3/h4,7-11H,1,5-6H2,2-3H3/b11-7+.
What are the key properties of 2-[(1E)-hexa-1,5-dienyl]-1,3-dimethylbenzene?
2-[(1E)-hexa-1,5-dienyl]-1,3-dimethylbenzene has a molecular weight of 186.30 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-hexa-1,5-dienyl]-1,3-dimethylbenzene is sourced from PubChem (CID 102344241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).