1-[(2E,5E,7E)-7-ethenyl-4-methylidene-3-prop-1-en-2-ylnona-2,5,7-trien-2-yl]-2-methylbenzene

C22H26 — CID 142303292

IUPAC1-[(2E,5E,7E)-7-ethenyl-4-methylidene-3-prop-1-en-2-ylnona-2,5,7-trien-2-yl]-2-methylbenzene
SMILESC=CC(/C=C/C(=C)C(C(=C)C)=C(C)c1ccccc1C)=C\C
InChIInChI=1S/C22H26/c1-8-20(9-2)15-14-18(6)22(16(3)4)19(7)21-13-11-10-12-17(21)5/h8-15H,1,3,6H2,2,4-5,7H3/b15-14+,20-9+,22-19+
InChIKeyMTDVCRAGPFZKSD-LHGFYKHHSA-N
MW290.45 g/mol
LogP6.59
Rot. Bonds6

About 1-[(2E,5E,7E)-7-ethenyl-4-methylidene-3-prop-1-en-2-ylnona-2,5,7-trien-2-yl]-2-methylbenzene

1-[(2E,5E,7E)-7-ethenyl-4-methylidene-3-prop-1-en-2-ylnona-2,5,7-trien-2-yl]-2-methylbenzene (PubChem CID 142303292) has the molecular formula C22H26 and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-[(2E,5E,7E)-7-ethenyl-4-methylidene-3-prop-1-en-2-ylnona-2,5,7-trien-2-yl]-2-methylbenzene.

Molecular Properties

Compound Name1-[(2E,5E,7E)-7-ethenyl-4-methylidene-3-prop-1-en-2-ylnona-2,5,7-trien-2-yl]-2-methylbenzene
PubChem CID142303292
Molecular FormulaC22H26
Molecular Weight290.45 g/mol
Exact Mass290.20
IUPAC Name1-[(2E,5E,7E)-7-ethenyl-4-methylidene-3-prop-1-en-2-ylnona-2,5,7-trien-2-yl]-2-methylbenzene
SMILESC=CC(/C=C/C(=C)C(C(=C)C)=C(C)c1ccccc1C)=C\C
InChIInChI=1S/C22H26/c1-8-20(9-2)15-14-18(6)22(16(3)4)19(7)21-13-11-10-12-17(21)5/h8-15H,1,3,6H2,2,4-5,7H3/b15-14+,20-9+,22-19+
InChIKeyMTDVCRAGPFZKSD-LHGFYKHHSA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[(2E,5E,7E)-7-ethenyl-4-methylidene-3-prop-1-en-2-ylnona-2,5,7-trien-2-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-[(2E,5E,7E)-7-ethenyl-4-methylidene-3-prop-1-en-2-ylnona-2,5,7-trien-2-yl]-2-methylbenzene?
The IUPAC name of 1-[(2E,5E,7E)-7-ethenyl-4-methylidene-3-prop-1-en-2-ylnona-2,5,7-trien-2-yl]-2-methylbenzene (CID 142303292) is 1-[(2E,5E,7E)-7-ethenyl-4-methylidene-3-prop-1-en-2-ylnona-2,5,7-trien-2-yl]-2-methylbenzene.
What is the SMILES notation for 1-[(2E,5E,7E)-7-ethenyl-4-methylidene-3-prop-1-en-2-ylnona-2,5,7-trien-2-yl]-2-methylbenzene?
The canonical SMILES for 1-[(2E,5E,7E)-7-ethenyl-4-methylidene-3-prop-1-en-2-ylnona-2,5,7-trien-2-yl]-2-methylbenzene is C=CC(/C=C/C(=C)C(C(=C)C)=C(C)c1ccccc1C)=C\C.
What is the InChIKey of 1-[(2E,5E,7E)-7-ethenyl-4-methylidene-3-prop-1-en-2-ylnona-2,5,7-trien-2-yl]-2-methylbenzene?
The InChIKey is MTDVCRAGPFZKSD-LHGFYKHHSA-N. The full InChI is InChI=1S/C22H26/c1-8-20(9-2)15-14-18(6)22(16(3)4)19(7)21-13-11-10-12-17(21)5/h8-15H,1,3,6H2,2,4-5,7H3/b15-14+,20-9+,22-19+.
What are the key properties of 1-[(2E,5E,7E)-7-ethenyl-4-methylidene-3-prop-1-en-2-ylnona-2,5,7-trien-2-yl]-2-methylbenzene?
1-[(2E,5E,7E)-7-ethenyl-4-methylidene-3-prop-1-en-2-ylnona-2,5,7-trien-2-yl]-2-methylbenzene has a molecular weight of 290.45 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,5E,7E)-7-ethenyl-4-methylidene-3-prop-1-en-2-ylnona-2,5,7-trien-2-yl]-2-methylbenzene is sourced from PubChem (CID 142303292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).