9-methyl-1-oxaspiro[5.5]undec-2-en-4-one

C11H16O2 — CID 16749760

IUPAC9-methyl-1-oxaspiro[5.5]undec-2-en-4-one
SMILESCC1CCC2(CC1)CC(=O)C=CO2
InChIInChI=1S/C11H16O2/c1-9-2-5-11(6-3-9)8-10(12)4-7-13-11/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyXSQOQHHKUBKTLR-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.44
Rot. Bonds

About 9-methyl-1-oxaspiro[5.5]undec-2-en-4-one

9-methyl-1-oxaspiro[5.5]undec-2-en-4-one (PubChem CID 16749760) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 9-methyl-1-oxaspiro[5.5]undec-2-en-4-one.

Molecular Properties

Compound Name9-methyl-1-oxaspiro[5.5]undec-2-en-4-one
PubChem CID16749760
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name9-methyl-1-oxaspiro[5.5]undec-2-en-4-one
SMILESCC1CCC2(CC1)CC(=O)C=CO2
InChIInChI=1S/C11H16O2/c1-9-2-5-11(6-3-9)8-10(12)4-7-13-11/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyXSQOQHHKUBKTLR-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-1-oxaspiro[5.5]undec-2-en-4-one?
The IUPAC name of 9-methyl-1-oxaspiro[5.5]undec-2-en-4-one (CID 16749760) is 9-methyl-1-oxaspiro[5.5]undec-2-en-4-one.
What is the SMILES notation for 9-methyl-1-oxaspiro[5.5]undec-2-en-4-one?
The canonical SMILES for 9-methyl-1-oxaspiro[5.5]undec-2-en-4-one is CC1CCC2(CC1)CC(=O)C=CO2.
What is the InChIKey of 9-methyl-1-oxaspiro[5.5]undec-2-en-4-one?
The InChIKey is XSQOQHHKUBKTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-9-2-5-11(6-3-9)8-10(12)4-7-13-11/h4,7,9H,2-3,5-6,8H2,1H3.
What are the key properties of 9-methyl-1-oxaspiro[5.5]undec-2-en-4-one?
9-methyl-1-oxaspiro[5.5]undec-2-en-4-one has a molecular weight of 180.25 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-1-oxaspiro[5.5]undec-2-en-4-one is sourced from PubChem (CID 16749760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).