3-(2-ethynylcyclohexen-1-yl)-2,2-dimethyloxirane

C12H16O — CID 11435252

IUPAC3-(2-ethynylcyclohexen-1-yl)-2,2-dimethyloxirane
SMILESC#CC1=C(C2OC2(C)C)CCCC1
InChIInChI=1S/C12H16O/c1-4-9-7-5-6-8-10(9)11-12(2,3)13-11/h1,11H,5-8H2,2-3H3
InChIKeyDNCCBTOHRKKKKJ-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.67
Rot. Bonds1

About 3-(2-ethynylcyclohexen-1-yl)-2,2-dimethyloxirane

3-(2-ethynylcyclohexen-1-yl)-2,2-dimethyloxirane (PubChem CID 11435252) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-(2-ethynylcyclohexen-1-yl)-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-(2-ethynylcyclohexen-1-yl)-2,2-dimethyloxirane
PubChem CID11435252
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name3-(2-ethynylcyclohexen-1-yl)-2,2-dimethyloxirane
SMILESC#CC1=C(C2OC2(C)C)CCCC1
InChIInChI=1S/C12H16O/c1-4-9-7-5-6-8-10(9)11-12(2,3)13-11/h1,11H,5-8H2,2-3H3
InChIKeyDNCCBTOHRKKKKJ-UHFFFAOYSA-N
XLogP2.67
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethynylcyclohexen-1-yl)-2,2-dimethyloxirane?
The IUPAC name of 3-(2-ethynylcyclohexen-1-yl)-2,2-dimethyloxirane (CID 11435252) is 3-(2-ethynylcyclohexen-1-yl)-2,2-dimethyloxirane.
What is the SMILES notation for 3-(2-ethynylcyclohexen-1-yl)-2,2-dimethyloxirane?
The canonical SMILES for 3-(2-ethynylcyclohexen-1-yl)-2,2-dimethyloxirane is C#CC1=C(C2OC2(C)C)CCCC1.
What is the InChIKey of 3-(2-ethynylcyclohexen-1-yl)-2,2-dimethyloxirane?
The InChIKey is DNCCBTOHRKKKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-4-9-7-5-6-8-10(9)11-12(2,3)13-11/h1,11H,5-8H2,2-3H3.
What are the key properties of 3-(2-ethynylcyclohexen-1-yl)-2,2-dimethyloxirane?
3-(2-ethynylcyclohexen-1-yl)-2,2-dimethyloxirane has a molecular weight of 176.26 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethynylcyclohexen-1-yl)-2,2-dimethyloxirane is sourced from PubChem (CID 11435252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).