1-[(3E)-3,6-dimethylhepta-3,5-dienyl]-3-ethenyl-2,4-dimethylbenzene

C19H26 — CID 142004323

IUPAC1-[(3E)-3,6-dimethylhepta-3,5-dienyl]-3-ethenyl-2,4-dimethylbenzene
SMILESC=Cc1c(C)ccc(CC/C(C)=C/C=C(C)C)c1C
InChIInChI=1S/C19H26/c1-7-19-16(5)11-13-18(17(19)6)12-10-15(4)9-8-14(2)3/h7-9,11,13H,1,10,12H2,2-6H3/b15-9+
InChIKeyVBTVVBINFPZFDX-OQLLNIDSSA-N
MW254.42 g/mol
LogP5.79
Rot. Bonds5

About 1-[(3E)-3,6-dimethylhepta-3,5-dienyl]-3-ethenyl-2,4-dimethylbenzene

1-[(3E)-3,6-dimethylhepta-3,5-dienyl]-3-ethenyl-2,4-dimethylbenzene (PubChem CID 142004323) has the molecular formula C19H26 and a molecular weight of 254.42 g/mol. Its IUPAC name is 1-[(3E)-3,6-dimethylhepta-3,5-dienyl]-3-ethenyl-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-[(3E)-3,6-dimethylhepta-3,5-dienyl]-3-ethenyl-2,4-dimethylbenzene
PubChem CID142004323
Molecular FormulaC19H26
Molecular Weight254.42 g/mol
Exact Mass254.20
IUPAC Name1-[(3E)-3,6-dimethylhepta-3,5-dienyl]-3-ethenyl-2,4-dimethylbenzene
SMILESC=Cc1c(C)ccc(CC/C(C)=C/C=C(C)C)c1C
InChIInChI=1S/C19H26/c1-7-19-16(5)11-13-18(17(19)6)12-10-15(4)9-8-14(2)3/h7-9,11,13H,1,10,12H2,2-6H3/b15-9+
InChIKeyVBTVVBINFPZFDX-OQLLNIDSSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.42
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3,6-dimethylhepta-3,5-dienyl]-3-ethenyl-2,4-dimethylbenzene?
The IUPAC name of 1-[(3E)-3,6-dimethylhepta-3,5-dienyl]-3-ethenyl-2,4-dimethylbenzene (CID 142004323) is 1-[(3E)-3,6-dimethylhepta-3,5-dienyl]-3-ethenyl-2,4-dimethylbenzene.
What is the SMILES notation for 1-[(3E)-3,6-dimethylhepta-3,5-dienyl]-3-ethenyl-2,4-dimethylbenzene?
The canonical SMILES for 1-[(3E)-3,6-dimethylhepta-3,5-dienyl]-3-ethenyl-2,4-dimethylbenzene is C=Cc1c(C)ccc(CC/C(C)=C/C=C(C)C)c1C.
What is the InChIKey of 1-[(3E)-3,6-dimethylhepta-3,5-dienyl]-3-ethenyl-2,4-dimethylbenzene?
The InChIKey is VBTVVBINFPZFDX-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H26/c1-7-19-16(5)11-13-18(17(19)6)12-10-15(4)9-8-14(2)3/h7-9,11,13H,1,10,12H2,2-6H3/b15-9+.
What are the key properties of 1-[(3E)-3,6-dimethylhepta-3,5-dienyl]-3-ethenyl-2,4-dimethylbenzene?
1-[(3E)-3,6-dimethylhepta-3,5-dienyl]-3-ethenyl-2,4-dimethylbenzene has a molecular weight of 254.42 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3,6-dimethylhepta-3,5-dienyl]-3-ethenyl-2,4-dimethylbenzene is sourced from PubChem (CID 142004323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).