2-(5,6,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxirane

C12H20O — CID 22982993

IUPAC2-(5,6,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxirane
SMILESCC1C(C)C2C(C)C1CC2C1CO1
InChIInChI=1S/C12H20O/c1-6-7(2)12-8(3)9(6)4-10(12)11-5-13-11/h6-12H,4-5H2,1-3H3
InChIKeyXKZCTASBAJMHBI-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.56
Rot. Bonds1

About 2-(5,6,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxirane

2-(5,6,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxirane (PubChem CID 22982993) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-(5,6,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxirane.

Molecular Properties

Compound Name2-(5,6,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxirane
PubChem CID22982993
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-(5,6,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxirane
SMILESCC1C(C)C2C(C)C1CC2C1CO1
InChIInChI=1S/C12H20O/c1-6-7(2)12-8(3)9(6)4-10(12)11-5-13-11/h6-12H,4-5H2,1-3H3
InChIKeyXKZCTASBAJMHBI-UHFFFAOYSA-N
XLogP2.56
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxirane?
The IUPAC name of 2-(5,6,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxirane (CID 22982993) is 2-(5,6,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxirane.
What is the SMILES notation for 2-(5,6,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxirane?
The canonical SMILES for 2-(5,6,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxirane is CC1C(C)C2C(C)C1CC2C1CO1.
What is the InChIKey of 2-(5,6,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxirane?
The InChIKey is XKZCTASBAJMHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-6-7(2)12-8(3)9(6)4-10(12)11-5-13-11/h6-12H,4-5H2,1-3H3.
What are the key properties of 2-(5,6,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxirane?
2-(5,6,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxirane has a molecular weight of 180.29 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxirane is sourced from PubChem (CID 22982993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).