3,3,6-triethylcyclohexene

C12H22 — CID 154134813

IUPAC3,3,6-triethylcyclohexene
SMILESCCC1C=CC(CC)(CC)CC1
InChIInChI=1S/C12H22/c1-4-11-7-9-12(5-2,6-3)10-8-11/h7,9,11H,4-6,8,10H2,1-3H3
InChIKeyAJYYMFHKMGWLCS-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.17
Rot. Bonds3

About 3,3,6-triethylcyclohexene

3,3,6-triethylcyclohexene (PubChem CID 154134813) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 3,3,6-triethylcyclohexene.

Molecular Properties

Compound Name3,3,6-triethylcyclohexene
PubChem CID154134813
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name3,3,6-triethylcyclohexene
SMILESCCC1C=CC(CC)(CC)CC1
InChIInChI=1S/C12H22/c1-4-11-7-9-12(5-2,6-3)10-8-11/h7,9,11H,4-6,8,10H2,1-3H3
InChIKeyAJYYMFHKMGWLCS-UHFFFAOYSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,6-triethylcyclohexene?
The IUPAC name of 3,3,6-triethylcyclohexene (CID 154134813) is 3,3,6-triethylcyclohexene.
What is the SMILES notation for 3,3,6-triethylcyclohexene?
The canonical SMILES for 3,3,6-triethylcyclohexene is CCC1C=CC(CC)(CC)CC1.
What is the InChIKey of 3,3,6-triethylcyclohexene?
The InChIKey is AJYYMFHKMGWLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-4-11-7-9-12(5-2,6-3)10-8-11/h7,9,11H,4-6,8,10H2,1-3H3.
What are the key properties of 3,3,6-triethylcyclohexene?
3,3,6-triethylcyclohexene has a molecular weight of 166.31 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-triethylcyclohexene is sourced from PubChem (CID 154134813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).