1-(6-methylhepta-1,3,5-trienyl)-4-propan-2-ylbenzene

C17H22 — CID 123372314

IUPAC1-(6-methylhepta-1,3,5-trienyl)-4-propan-2-ylbenzene
SMILESCC(C)=CC=CC=Cc1ccc(C(C)C)cc1
InChIInChI=1S/C17H22/c1-14(2)8-6-5-7-9-16-10-12-17(13-11-16)15(3)4/h5-13,15H,1-4H3
InChIKeyKTFQBAOCVZRWFS-UHFFFAOYSA-N
MW226.36 g/mol
LogP5.35
Rot. Bonds4

About 1-(6-methylhepta-1,3,5-trienyl)-4-propan-2-ylbenzene

1-(6-methylhepta-1,3,5-trienyl)-4-propan-2-ylbenzene (PubChem CID 123372314) has the molecular formula C17H22 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-(6-methylhepta-1,3,5-trienyl)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(6-methylhepta-1,3,5-trienyl)-4-propan-2-ylbenzene
PubChem CID123372314
Molecular FormulaC17H22
Molecular Weight226.36 g/mol
Exact Mass226.17
IUPAC Name1-(6-methylhepta-1,3,5-trienyl)-4-propan-2-ylbenzene
SMILESCC(C)=CC=CC=Cc1ccc(C(C)C)cc1
InChIInChI=1S/C17H22/c1-14(2)8-6-5-7-9-16-10-12-17(13-11-16)15(3)4/h5-13,15H,1-4H3
InChIKeyKTFQBAOCVZRWFS-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.36
LogP ≤ 55.35
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-(6-methylhepta-1,3,5-trienyl)-4-propan-2-ylbenzene?
The IUPAC name of 1-(6-methylhepta-1,3,5-trienyl)-4-propan-2-ylbenzene (CID 123372314) is 1-(6-methylhepta-1,3,5-trienyl)-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(6-methylhepta-1,3,5-trienyl)-4-propan-2-ylbenzene?
The canonical SMILES for 1-(6-methylhepta-1,3,5-trienyl)-4-propan-2-ylbenzene is CC(C)=CC=CC=Cc1ccc(C(C)C)cc1.
What is the InChIKey of 1-(6-methylhepta-1,3,5-trienyl)-4-propan-2-ylbenzene?
The InChIKey is KTFQBAOCVZRWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22/c1-14(2)8-6-5-7-9-16-10-12-17(13-11-16)15(3)4/h5-13,15H,1-4H3.
What are the key properties of 1-(6-methylhepta-1,3,5-trienyl)-4-propan-2-ylbenzene?
1-(6-methylhepta-1,3,5-trienyl)-4-propan-2-ylbenzene has a molecular weight of 226.36 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylhepta-1,3,5-trienyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 123372314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).