4-tert-butyl-2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-1-methylcyclohexene

C17H28 — CID 155725642

IUPAC4-tert-butyl-2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-1-methylcyclohexene
SMILESC=C(C)/C(C)=C\C1=C(C)CCC(C(C)(C)C)C1
InChIInChI=1S/C17H28/c1-12(2)14(4)10-15-11-16(17(5,6)7)9-8-13(15)3/h10,16H,1,8-9,11H2,2-7H3/b14-10-
InChIKeyUZBVGARCAKPVNU-UVTDQMKNSA-N
MW232.41 g/mol
LogP5.67
Rot. Bonds2

About 4-tert-butyl-2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-1-methylcyclohexene

4-tert-butyl-2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-1-methylcyclohexene (PubChem CID 155725642) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is 4-tert-butyl-2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-1-methylcyclohexene.

Molecular Properties

Compound Name4-tert-butyl-2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-1-methylcyclohexene
PubChem CID155725642
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Name4-tert-butyl-2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-1-methylcyclohexene
SMILESC=C(C)/C(C)=C\C1=C(C)CCC(C(C)(C)C)C1
InChIInChI=1S/C17H28/c1-12(2)14(4)10-15-11-16(17(5,6)7)9-8-13(15)3/h10,16H,1,8-9,11H2,2-7H3/b14-10-
InChIKeyUZBVGARCAKPVNU-UVTDQMKNSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.67
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 4-tert-butyl-2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-1-methylcyclohexene?
The IUPAC name of 4-tert-butyl-2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-1-methylcyclohexene (CID 155725642) is 4-tert-butyl-2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-1-methylcyclohexene.
What is the SMILES notation for 4-tert-butyl-2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-1-methylcyclohexene?
The canonical SMILES for 4-tert-butyl-2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-1-methylcyclohexene is C=C(C)/C(C)=C\C1=C(C)CCC(C(C)(C)C)C1.
What is the InChIKey of 4-tert-butyl-2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-1-methylcyclohexene?
The InChIKey is UZBVGARCAKPVNU-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H28/c1-12(2)14(4)10-15-11-16(17(5,6)7)9-8-13(15)3/h10,16H,1,8-9,11H2,2-7H3/b14-10-.
What are the key properties of 4-tert-butyl-2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-1-methylcyclohexene?
4-tert-butyl-2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-1-methylcyclohexene has a molecular weight of 232.41 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-1-methylcyclohexene is sourced from PubChem (CID 155725642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).