6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene

C13H22 — CID 13329038

IUPAC6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene
SMILESCC/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C13H22/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h6,8-9,12H,5,7,10H2,1-4H3/b9-6+
InChIKeyBPIMGTGEOOQYSZ-RMKNXTFCSA-N
MW178.32 g/mol
LogP4.34
Rot. Bonds2

About 6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene

6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene (PubChem CID 13329038) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene.

Molecular Properties

Compound Name6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene
PubChem CID13329038
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene
SMILESCC/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C13H22/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h6,8-9,12H,5,7,10H2,1-4H3/b9-6+
InChIKeyBPIMGTGEOOQYSZ-RMKNXTFCSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene 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 6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene?
The IUPAC name of 6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene (CID 13329038) is 6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene.
What is the SMILES notation for 6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene?
The canonical SMILES for 6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene is CC/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of 6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene?
The InChIKey is BPIMGTGEOOQYSZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H22/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h6,8-9,12H,5,7,10H2,1-4H3/b9-6+.
What are the key properties of 6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene?
6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene has a molecular weight of 178.32 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene is sourced from PubChem (CID 13329038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).