1,3-dimethyl-4-(2-methylpropyl)cyclohexene

C12H22 — CID 23463248

IUPAC1,3-dimethyl-4-(2-methylpropyl)cyclohexene
SMILESCC1=CC(C)C(CC(C)C)CC1
InChIInChI=1S/C12H22/c1-9(2)7-12-6-5-10(3)8-11(12)4/h8-9,11-12H,5-7H2,1-4H3
InChIKeyMMIQSPUUVSOVDD-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.02
Rot. Bonds2

About 1,3-dimethyl-4-(2-methylpropyl)cyclohexene

1,3-dimethyl-4-(2-methylpropyl)cyclohexene (PubChem CID 23463248) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 1,3-dimethyl-4-(2-methylpropyl)cyclohexene.

Molecular Properties

Compound Name1,3-dimethyl-4-(2-methylpropyl)cyclohexene
PubChem CID23463248
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name1,3-dimethyl-4-(2-methylpropyl)cyclohexene
SMILESCC1=CC(C)C(CC(C)C)CC1
InChIInChI=1S/C12H22/c1-9(2)7-12-6-5-10(3)8-11(12)4/h8-9,11-12H,5-7H2,1-4H3
InChIKeyMMIQSPUUVSOVDD-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.02
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-dimethyl-4-(2-methylpropyl)cyclohexene?
The IUPAC name of 1,3-dimethyl-4-(2-methylpropyl)cyclohexene (CID 23463248) is 1,3-dimethyl-4-(2-methylpropyl)cyclohexene.
What is the SMILES notation for 1,3-dimethyl-4-(2-methylpropyl)cyclohexene?
The canonical SMILES for 1,3-dimethyl-4-(2-methylpropyl)cyclohexene is CC1=CC(C)C(CC(C)C)CC1.
What is the InChIKey of 1,3-dimethyl-4-(2-methylpropyl)cyclohexene?
The InChIKey is MMIQSPUUVSOVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-9(2)7-12-6-5-10(3)8-11(12)4/h8-9,11-12H,5-7H2,1-4H3.
What are the key properties of 1,3-dimethyl-4-(2-methylpropyl)cyclohexene?
1,3-dimethyl-4-(2-methylpropyl)cyclohexene has a molecular weight of 166.31 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-(2-methylpropyl)cyclohexene is sourced from PubChem (CID 23463248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).