3-tert-butyl-4,5-dimethylcyclohexene

C12H22 — CID 123727998

IUPAC3-tert-butyl-4,5-dimethylcyclohexene
SMILESCC1CC=CC(C(C)(C)C)C1C
InChIInChI=1S/C12H22/c1-9-7-6-8-11(10(9)2)12(3,4)5/h6,8-11H,7H2,1-5H3
InChIKeyBHLDRCVRFJPVTC-UHFFFAOYSA-N
MW166.31 g/mol
LogP3.88
Rot. Bonds

About 3-tert-butyl-4,5-dimethylcyclohexene

3-tert-butyl-4,5-dimethylcyclohexene (PubChem CID 123727998) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 3-tert-butyl-4,5-dimethylcyclohexene.

Molecular Properties

Compound Name3-tert-butyl-4,5-dimethylcyclohexene
PubChem CID123727998
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name3-tert-butyl-4,5-dimethylcyclohexene
SMILESCC1CC=CC(C(C)(C)C)C1C
InChIInChI=1S/C12H22/c1-9-7-6-8-11(10(9)2)12(3,4)5/h6,8-11H,7H2,1-5H3
InChIKeyBHLDRCVRFJPVTC-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 53.88
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

5,6-dimethylcyclohex-2-ene-1-thiol
CID 143060463
6-methyl-2-(trifluoromethyl)cyclohex-3-en-1-amine
CID 167159729
(4S)-3,4-dimethylcyclopentene
CID 145216424
5-methylcyclopent-2-ene-1-carbaldehyde
CID 75994699
5-methylcyclopent-2-en-1-ol
CID 23103323
5-ethyl-3,6,7-trimethylcyclooctene
CID 123325813
3-methylcyclobutene;sulfane
CID 90110313
3-ethenyl-4-methylcyclopentene
CID 143683311
1,1,1-trifluoro-N-[(1S,5R)-5-methylcyclopent-2-en-1-yl]methanesulfonamide
CID 102591683
(4S)-3-[(2S)-but-3-yn-2-yl]-4-methylcyclopentene
CID 163744091
4-methylcyclopentene;oxophosphane
CID 175055525
5-tert-butyl-2,3-dimethylcyclohexan-1-ol
CID 58534407

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4,5-dimethylcyclohexene?
The IUPAC name of 3-tert-butyl-4,5-dimethylcyclohexene (CID 123727998) is 3-tert-butyl-4,5-dimethylcyclohexene.
What is the SMILES notation for 3-tert-butyl-4,5-dimethylcyclohexene?
The canonical SMILES for 3-tert-butyl-4,5-dimethylcyclohexene is CC1CC=CC(C(C)(C)C)C1C.
What is the InChIKey of 3-tert-butyl-4,5-dimethylcyclohexene?
The InChIKey is BHLDRCVRFJPVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-9-7-6-8-11(10(9)2)12(3,4)5/h6,8-11H,7H2,1-5H3.
What are the key properties of 3-tert-butyl-4,5-dimethylcyclohexene?
3-tert-butyl-4,5-dimethylcyclohexene has a molecular weight of 166.31 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4,5-dimethylcyclohexene is sourced from PubChem (CID 123727998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).