6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one

C10H14O2 — CID 525915

IUPAC6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=C(C)C1CCC2(C)OC2C1=O
InChIInChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h7,9H,1,4-5H2,2-3H3
InChIKeyPGNRDRLKFUESIU-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.70
Rot. Bonds1

About 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one

6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 525915) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID525915
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=C(C)C1CCC2(C)OC2C1=O
InChIInChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h7,9H,1,4-5H2,2-3H3
InChIKeyPGNRDRLKFUESIU-UHFFFAOYSA-N
XLogP1.70
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one (CID 525915) is 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one is C=C(C)C1CCC2(C)OC2C1=O.
What is the InChIKey of 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is PGNRDRLKFUESIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h7,9H,1,4-5H2,2-3H3.
What are the key properties of 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 525915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).