1-[(3E,5E)-5-ethenyl-6-methylocta-3,5,7-trien-4-yl]-2-methylbenzene

C18H22 — CID 143863076

IUPAC1-[(3E,5E)-5-ethenyl-6-methylocta-3,5,7-trien-4-yl]-2-methylbenzene
SMILESC=C/C(C)=C(C=C)/C(=C\CC)c1ccccc1C
InChIInChI=1S/C18H22/c1-6-11-18(16(8-3)14(4)7-2)17-13-10-9-12-15(17)5/h7-13H,2-3,6H2,1,4-5H3/b16-14+,18-11+
InChIKeyCDUAJCNOXVWYAH-DKVGIESQSA-N
MW238.37 g/mol
LogP5.48
Rot. Bonds5

About 1-[(3E,5E)-5-ethenyl-6-methylocta-3,5,7-trien-4-yl]-2-methylbenzene

1-[(3E,5E)-5-ethenyl-6-methylocta-3,5,7-trien-4-yl]-2-methylbenzene (PubChem CID 143863076) has the molecular formula C18H22 and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-[(3E,5E)-5-ethenyl-6-methylocta-3,5,7-trien-4-yl]-2-methylbenzene.

Molecular Properties

Compound Name1-[(3E,5E)-5-ethenyl-6-methylocta-3,5,7-trien-4-yl]-2-methylbenzene
PubChem CID143863076
Molecular FormulaC18H22
Molecular Weight238.37 g/mol
Exact Mass238.17
IUPAC Name1-[(3E,5E)-5-ethenyl-6-methylocta-3,5,7-trien-4-yl]-2-methylbenzene
SMILESC=C/C(C)=C(C=C)/C(=C\CC)c1ccccc1C
InChIInChI=1S/C18H22/c1-6-11-18(16(8-3)14(4)7-2)17-13-10-9-12-15(17)5/h7-13H,2-3,6H2,1,4-5H3/b16-14+,18-11+
InChIKeyCDUAJCNOXVWYAH-DKVGIESQSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.37
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[(3E,5E)-5-ethenyl-6-methylocta-3,5,7-trien-4-yl]-2-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-[(3E,5E)-5-ethenyl-6-methylocta-3,5,7-trien-4-yl]-2-methylbenzene?
The IUPAC name of 1-[(3E,5E)-5-ethenyl-6-methylocta-3,5,7-trien-4-yl]-2-methylbenzene (CID 143863076) is 1-[(3E,5E)-5-ethenyl-6-methylocta-3,5,7-trien-4-yl]-2-methylbenzene.
What is the SMILES notation for 1-[(3E,5E)-5-ethenyl-6-methylocta-3,5,7-trien-4-yl]-2-methylbenzene?
The canonical SMILES for 1-[(3E,5E)-5-ethenyl-6-methylocta-3,5,7-trien-4-yl]-2-methylbenzene is C=C/C(C)=C(C=C)/C(=C\CC)c1ccccc1C.
What is the InChIKey of 1-[(3E,5E)-5-ethenyl-6-methylocta-3,5,7-trien-4-yl]-2-methylbenzene?
The InChIKey is CDUAJCNOXVWYAH-DKVGIESQSA-N. The full InChI is InChI=1S/C18H22/c1-6-11-18(16(8-3)14(4)7-2)17-13-10-9-12-15(17)5/h7-13H,2-3,6H2,1,4-5H3/b16-14+,18-11+.
What are the key properties of 1-[(3E,5E)-5-ethenyl-6-methylocta-3,5,7-trien-4-yl]-2-methylbenzene?
1-[(3E,5E)-5-ethenyl-6-methylocta-3,5,7-trien-4-yl]-2-methylbenzene has a molecular weight of 238.37 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-5-ethenyl-6-methylocta-3,5,7-trien-4-yl]-2-methylbenzene is sourced from PubChem (CID 143863076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).