3,4,4-trimethylcyclohexene

C9H16 — CID 549334

IUPAC3,4,4-trimethylcyclohexene
SMILESCC1C=CCCC1(C)C
InChIInChI=1S/C9H16/c1-8-6-4-5-7-9(8,2)3/h4,6,8H,5,7H2,1-3H3
InChIKeyZSLXQCBRHBLQDX-UHFFFAOYSA-N
MW124.23 g/mol
LogP3.00
Rot. Bonds

About 3,4,4-trimethylcyclohexene

3,4,4-trimethylcyclohexene (PubChem CID 549334) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is 3,4,4-trimethylcyclohexene.

Molecular Properties

Compound Name3,4,4-trimethylcyclohexene
PubChem CID549334
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name3,4,4-trimethylcyclohexene
SMILESCC1C=CCCC1(C)C
InChIInChI=1S/C9H16/c1-8-6-4-5-7-9(8,2)3/h4,6,8H,5,7H2,1-3H3
InChIKeyZSLXQCBRHBLQDX-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 3,4,4-trimethylcyclohexene?
The IUPAC name of 3,4,4-trimethylcyclohexene (CID 549334) is 3,4,4-trimethylcyclohexene.
What is the SMILES notation for 3,4,4-trimethylcyclohexene?
The canonical SMILES for 3,4,4-trimethylcyclohexene is CC1C=CCCC1(C)C.
What is the InChIKey of 3,4,4-trimethylcyclohexene?
The InChIKey is ZSLXQCBRHBLQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16/c1-8-6-4-5-7-9(8,2)3/h4,6,8H,5,7H2,1-3H3.
What are the key properties of 3,4,4-trimethylcyclohexene?
3,4,4-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 3,4,4-trimethylcyclohexene is sourced from PubChem (CID 549334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).