3,4-dimethyl-7-oxabicyclo[4.3.1]deca-3,8-dien-10-one

C11H14O2 — CID 13031662

IUPAC3,4-dimethyl-7-oxabicyclo[4.3.1]deca-3,8-dien-10-one
SMILESCC1=C(C)CC2OC=CC(C1)C2=O
InChIInChI=1S/C11H14O2/c1-7-5-9-3-4-13-10(11(9)12)6-8(7)2/h3-4,9-10H,5-6H2,1-2H3
InChIKeyYGSAYTBBLZPIRO-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.21
Rot. Bonds

About 3,4-dimethyl-7-oxabicyclo[4.3.1]deca-3,8-dien-10-one

3,4-dimethyl-7-oxabicyclo[4.3.1]deca-3,8-dien-10-one (PubChem CID 13031662) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3,4-dimethyl-7-oxabicyclo[4.3.1]deca-3,8-dien-10-one.

Molecular Properties

Compound Name3,4-dimethyl-7-oxabicyclo[4.3.1]deca-3,8-dien-10-one
PubChem CID13031662
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3,4-dimethyl-7-oxabicyclo[4.3.1]deca-3,8-dien-10-one
SMILESCC1=C(C)CC2OC=CC(C1)C2=O
InChIInChI=1S/C11H14O2/c1-7-5-9-3-4-13-10(11(9)12)6-8(7)2/h3-4,9-10H,5-6H2,1-2H3
InChIKeyYGSAYTBBLZPIRO-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,4-dimethyl-7-oxabicyclo[4.3.1]deca-3,8-dien-10-one?
The IUPAC name of 3,4-dimethyl-7-oxabicyclo[4.3.1]deca-3,8-dien-10-one (CID 13031662) is 3,4-dimethyl-7-oxabicyclo[4.3.1]deca-3,8-dien-10-one.
What is the SMILES notation for 3,4-dimethyl-7-oxabicyclo[4.3.1]deca-3,8-dien-10-one?
The canonical SMILES for 3,4-dimethyl-7-oxabicyclo[4.3.1]deca-3,8-dien-10-one is CC1=C(C)CC2OC=CC(C1)C2=O.
What is the InChIKey of 3,4-dimethyl-7-oxabicyclo[4.3.1]deca-3,8-dien-10-one?
The InChIKey is YGSAYTBBLZPIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-7-5-9-3-4-13-10(11(9)12)6-8(7)2/h3-4,9-10H,5-6H2,1-2H3.
What are the key properties of 3,4-dimethyl-7-oxabicyclo[4.3.1]deca-3,8-dien-10-one?
3,4-dimethyl-7-oxabicyclo[4.3.1]deca-3,8-dien-10-one has a molecular weight of 178.23 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-oxabicyclo[4.3.1]deca-3,8-dien-10-one is sourced from PubChem (CID 13031662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).