1-[(3Z)-3-butan-2-yl-4-ethenylhepta-1,3-dien-2-yl]-2-methylbenzene

C20H28 — CID 144614570

IUPAC1-[(3Z)-3-butan-2-yl-4-ethenylhepta-1,3-dien-2-yl]-2-methylbenzene
SMILESC=C/C(CCC)=C(\C(=C)c1ccccc1C)C(C)CC
InChIInChI=1S/C20H28/c1-7-12-18(9-3)20(15(4)8-2)17(6)19-14-11-10-13-16(19)5/h9-11,13-15H,3,6-8,12H2,1-2,4-5H3/b20-18+
InChIKeyRDZJULIARFQQAG-CZIZESTLSA-N
MW268.44 g/mol
LogP6.34
Rot. Bonds7

About 1-[(3Z)-3-butan-2-yl-4-ethenylhepta-1,3-dien-2-yl]-2-methylbenzene

1-[(3Z)-3-butan-2-yl-4-ethenylhepta-1,3-dien-2-yl]-2-methylbenzene (PubChem CID 144614570) has the molecular formula C20H28 and a molecular weight of 268.44 g/mol. Its IUPAC name is 1-[(3Z)-3-butan-2-yl-4-ethenylhepta-1,3-dien-2-yl]-2-methylbenzene.

Molecular Properties

Compound Name1-[(3Z)-3-butan-2-yl-4-ethenylhepta-1,3-dien-2-yl]-2-methylbenzene
PubChem CID144614570
Molecular FormulaC20H28
Molecular Weight268.44 g/mol
Exact Mass268.22
IUPAC Name1-[(3Z)-3-butan-2-yl-4-ethenylhepta-1,3-dien-2-yl]-2-methylbenzene
SMILESC=C/C(CCC)=C(\C(=C)c1ccccc1C)C(C)CC
InChIInChI=1S/C20H28/c1-7-12-18(9-3)20(15(4)8-2)17(6)19-14-11-10-13-16(19)5/h9-11,13-15H,3,6-8,12H2,1-2,4-5H3/b20-18+
InChIKeyRDZJULIARFQQAG-CZIZESTLSA-N
XLogP6.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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2-methylidene-1-(2-methylphenyl)but-3-en-1-one
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1-[(Z)-4-ethyl-5-methylhex-2-en-3-yl]-2-methylbenzene
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CID 143561828
2-(2-methylphenyl)prop-2-enamide
CID 23202678
1-methyl-2-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]benzene
CID 142567671
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3-methyl-1-(2-methylphenyl)pentan-1-one
CID 62620781

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-butan-2-yl-4-ethenylhepta-1,3-dien-2-yl]-2-methylbenzene?
The IUPAC name of 1-[(3Z)-3-butan-2-yl-4-ethenylhepta-1,3-dien-2-yl]-2-methylbenzene (CID 144614570) is 1-[(3Z)-3-butan-2-yl-4-ethenylhepta-1,3-dien-2-yl]-2-methylbenzene.
What is the SMILES notation for 1-[(3Z)-3-butan-2-yl-4-ethenylhepta-1,3-dien-2-yl]-2-methylbenzene?
The canonical SMILES for 1-[(3Z)-3-butan-2-yl-4-ethenylhepta-1,3-dien-2-yl]-2-methylbenzene is C=C/C(CCC)=C(\C(=C)c1ccccc1C)C(C)CC.
What is the InChIKey of 1-[(3Z)-3-butan-2-yl-4-ethenylhepta-1,3-dien-2-yl]-2-methylbenzene?
The InChIKey is RDZJULIARFQQAG-CZIZESTLSA-N. The full InChI is InChI=1S/C20H28/c1-7-12-18(9-3)20(15(4)8-2)17(6)19-14-11-10-13-16(19)5/h9-11,13-15H,3,6-8,12H2,1-2,4-5H3/b20-18+.
What are the key properties of 1-[(3Z)-3-butan-2-yl-4-ethenylhepta-1,3-dien-2-yl]-2-methylbenzene?
1-[(3Z)-3-butan-2-yl-4-ethenylhepta-1,3-dien-2-yl]-2-methylbenzene has a molecular weight of 268.44 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3-butan-2-yl-4-ethenylhepta-1,3-dien-2-yl]-2-methylbenzene is sourced from PubChem (CID 144614570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).