1,3,5-trimethylcyclohexene

C9H16 — CID 15716

IUPAC1,3,5-trimethylcyclohexene
SMILESCC1=CC(C)CC(C)C1
InChIInChI=1S/C9H16/c1-7-4-8(2)6-9(3)5-7/h4,7,9H,5-6H2,1-3H3
InChIKeyPKHOIUJRGGWFEF-UHFFFAOYSA-N
MW124.23 g/mol
LogP3.00
Rot. Bonds

About 1,3,5-trimethylcyclohexene

1,3,5-trimethylcyclohexene (PubChem CID 15716) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is 1,3,5-trimethylcyclohexene.

Molecular Properties

Compound Name1,3,5-trimethylcyclohexene
PubChem CID15716
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name1,3,5-trimethylcyclohexene
SMILESCC1=CC(C)CC(C)C1
InChIInChI=1S/C9H16/c1-7-4-8(2)6-9(3)5-7/h4,7,9H,5-6H2,1-3H3
InChIKeyPKHOIUJRGGWFEF-UHFFFAOYSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 53.00
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 1,3,5-trimethylcyclohexene?
The IUPAC name of 1,3,5-trimethylcyclohexene (CID 15716) is 1,3,5-trimethylcyclohexene.
What is the SMILES notation for 1,3,5-trimethylcyclohexene?
The canonical SMILES for 1,3,5-trimethylcyclohexene is CC1=CC(C)CC(C)C1.
What is the InChIKey of 1,3,5-trimethylcyclohexene?
The InChIKey is PKHOIUJRGGWFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16/c1-7-4-8(2)6-9(3)5-7/h4,7,9H,5-6H2,1-3H3.
What are the key properties of 1,3,5-trimethylcyclohexene?
1,3,5-trimethylcyclohexene has a molecular weight of 124.23 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethylcyclohexene is sourced from PubChem (CID 15716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).