1-(2-ethylcyclopropyl)-3,4-dimethylcyclohexene

C13H22 — CID 163715366

IUPAC1-(2-ethylcyclopropyl)-3,4-dimethylcyclohexene
SMILESCCC1CC1C1=CC(C)C(C)CC1
InChIInChI=1S/C13H22/c1-4-11-8-13(11)12-6-5-9(2)10(3)7-12/h7,9-11,13H,4-6,8H2,1-3H3
InChIKeyKMWJXFQNOITGBL-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.02
Rot. Bonds2

About 1-(2-ethylcyclopropyl)-3,4-dimethylcyclohexene

1-(2-ethylcyclopropyl)-3,4-dimethylcyclohexene (PubChem CID 163715366) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1-(2-ethylcyclopropyl)-3,4-dimethylcyclohexene.

Molecular Properties

Compound Name1-(2-ethylcyclopropyl)-3,4-dimethylcyclohexene
PubChem CID163715366
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name1-(2-ethylcyclopropyl)-3,4-dimethylcyclohexene
SMILESCCC1CC1C1=CC(C)C(C)CC1
InChIInChI=1S/C13H22/c1-4-11-8-13(11)12-6-5-9(2)10(3)7-12/h7,9-11,13H,4-6,8H2,1-3H3
InChIKeyKMWJXFQNOITGBL-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
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-(2-ethylcyclopropyl)-3,4-dimethylcyclohexene?
The IUPAC name of 1-(2-ethylcyclopropyl)-3,4-dimethylcyclohexene (CID 163715366) is 1-(2-ethylcyclopropyl)-3,4-dimethylcyclohexene.
What is the SMILES notation for 1-(2-ethylcyclopropyl)-3,4-dimethylcyclohexene?
The canonical SMILES for 1-(2-ethylcyclopropyl)-3,4-dimethylcyclohexene is CCC1CC1C1=CC(C)C(C)CC1.
What is the InChIKey of 1-(2-ethylcyclopropyl)-3,4-dimethylcyclohexene?
The InChIKey is KMWJXFQNOITGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-4-11-8-13(11)12-6-5-9(2)10(3)7-12/h7,9-11,13H,4-6,8H2,1-3H3.
What are the key properties of 1-(2-ethylcyclopropyl)-3,4-dimethylcyclohexene?
1-(2-ethylcyclopropyl)-3,4-dimethylcyclohexene has a molecular weight of 178.32 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-(2-ethylcyclopropyl)-3,4-dimethylcyclohexene is sourced from PubChem (CID 163715366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).