1,3,3-trimethyl-2-(2-methylcyclopropyl)cyclohexene

C13H22 — CID 595941

IUPAC1,3,3-trimethyl-2-(2-methylcyclopropyl)cyclohexene
SMILESCC1=C(C2CC2C)C(C)(C)CCC1
InChIInChI=1S/C13H22/c1-9-6-5-7-13(3,4)12(9)11-8-10(11)2/h10-11H,5-8H2,1-4H3
InChIKeyBIJUQTKPTMHITN-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.17
Rot. Bonds1

About 1,3,3-trimethyl-2-(2-methylcyclopropyl)cyclohexene

1,3,3-trimethyl-2-(2-methylcyclopropyl)cyclohexene (PubChem CID 595941) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-(2-methylcyclopropyl)cyclohexene.

Molecular Properties

Compound Name1,3,3-trimethyl-2-(2-methylcyclopropyl)cyclohexene
PubChem CID595941
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name1,3,3-trimethyl-2-(2-methylcyclopropyl)cyclohexene
SMILESCC1=C(C2CC2C)C(C)(C)CCC1
InChIInChI=1S/C13H22/c1-9-6-5-7-13(3,4)12(9)11-8-10(11)2/h10-11H,5-8H2,1-4H3
InChIKeyBIJUQTKPTMHITN-UHFFFAOYSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.17
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

3-Carene
CID 26049
(+)-3-Carene
CID 443156
(-)-3-Carene
CID 442461
2-Carene, (+)-
CID 78249
alpha-Thujene
CID 17868
2-Carene
CID 79044
Bicyclogermacrene
CID 13894537
(2Z,6Z)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
CID 21159022
Sesquithujene
CID 25147318
(1S,5S)-2-Methyl-5-((R)-6-methylhept-5-en-2-yl)bicyclo[3.1.0]hex-2-ene
CID 53439065
(-)-alpha-Thujene
CID 637518
(+)-(2S,6S,7S)-sesquithujene
CID 53359349

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-(2-methylcyclopropyl)cyclohexene?
The IUPAC name of 1,3,3-trimethyl-2-(2-methylcyclopropyl)cyclohexene (CID 595941) is 1,3,3-trimethyl-2-(2-methylcyclopropyl)cyclohexene.
What is the SMILES notation for 1,3,3-trimethyl-2-(2-methylcyclopropyl)cyclohexene?
The canonical SMILES for 1,3,3-trimethyl-2-(2-methylcyclopropyl)cyclohexene is CC1=C(C2CC2C)C(C)(C)CCC1.
What is the InChIKey of 1,3,3-trimethyl-2-(2-methylcyclopropyl)cyclohexene?
The InChIKey is BIJUQTKPTMHITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-9-6-5-7-13(3,4)12(9)11-8-10(11)2/h10-11H,5-8H2,1-4H3.
What are the key properties of 1,3,3-trimethyl-2-(2-methylcyclopropyl)cyclohexene?
1,3,3-trimethyl-2-(2-methylcyclopropyl)cyclohexene has a molecular weight of 178.32 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-(2-methylcyclopropyl)cyclohexene is sourced from PubChem (CID 595941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).