1,3,4-trimethylcyclohexene

C9H16 — CID 13226237

IUPAC1,3,4-trimethylcyclohexene
SMILESCC1=CC(C)C(C)CC1
InChIInChI=1S/C9H16/c1-7-4-5-8(2)9(3)6-7/h6,8-9H,4-5H2,1-3H3
InChIKeyWPWQRKXPPCURBJ-UHFFFAOYSA-N
MW124.23 g/mol
LogP3.00
Rot. Bonds

About 1,3,4-trimethylcyclohexene

1,3,4-trimethylcyclohexene (PubChem CID 13226237) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is 1,3,4-trimethylcyclohexene.

Molecular Properties

Compound Name1,3,4-trimethylcyclohexene
PubChem CID13226237
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name1,3,4-trimethylcyclohexene
SMILESCC1=CC(C)C(C)CC1
InChIInChI=1S/C9H16/c1-7-4-5-8(2)9(3)6-7/h6,8-9H,4-5H2,1-3H3
InChIKeyWPWQRKXPPCURBJ-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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Related Compounds

(+-)-alpha-Pinene
CID 6654
1-Methyl-4-Prop-1-En-2-Ylcyclohexene
CID 22311
(+)-Limonene
CID 440917
alpha-Pinene, (+)-
CID 82227
Limonene, (-)-
CID 439250
(-)-alpha-Pinene
CID 440968
3-Carene
CID 26049
Gamma-Terpinene
CID 7461
Alpha-Terpinene
CID 7462
Beta-Phellandrene
CID 11142
(+)-3-Carene
CID 443156
beta-Cadinene
CID 10657

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethylcyclohexene?
The IUPAC name of 1,3,4-trimethylcyclohexene (CID 13226237) is 1,3,4-trimethylcyclohexene.
What is the SMILES notation for 1,3,4-trimethylcyclohexene?
The canonical SMILES for 1,3,4-trimethylcyclohexene is CC1=CC(C)C(C)CC1.
What is the InChIKey of 1,3,4-trimethylcyclohexene?
The InChIKey is WPWQRKXPPCURBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16/c1-7-4-5-8(2)9(3)6-7/h6,8-9H,4-5H2,1-3H3.
What are the key properties of 1,3,4-trimethylcyclohexene?
1,3,4-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 1,3,4-trimethylcyclohexene is sourced from PubChem (CID 13226237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).