9-methyl-3-methylidene-1-oxaspiro[5.5]undec-9-en-2-one

C12H16O2 — CID 70508266

IUPAC9-methyl-3-methylidene-1-oxaspiro[5.5]undec-9-en-2-one
SMILESC=C1CCC2(CC=C(C)CC2)OC1=O
InChIInChI=1S/C12H16O2/c1-9-3-6-12(7-4-9)8-5-10(2)11(13)14-12/h3H,2,4-8H2,1H3
InChIKeyKGWCOLUFCOACOL-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.75
Rot. Bonds

About 9-methyl-3-methylidene-1-oxaspiro[5.5]undec-9-en-2-one

9-methyl-3-methylidene-1-oxaspiro[5.5]undec-9-en-2-one (PubChem CID 70508266) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 9-methyl-3-methylidene-1-oxaspiro[5.5]undec-9-en-2-one.

Molecular Properties

Compound Name9-methyl-3-methylidene-1-oxaspiro[5.5]undec-9-en-2-one
PubChem CID70508266
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name9-methyl-3-methylidene-1-oxaspiro[5.5]undec-9-en-2-one
SMILESC=C1CCC2(CC=C(C)CC2)OC1=O
InChIInChI=1S/C12H16O2/c1-9-3-6-12(7-4-9)8-5-10(2)11(13)14-12/h3H,2,4-8H2,1H3
InChIKeyKGWCOLUFCOACOL-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-methylidene-1-oxaspiro[5.5]undec-9-en-2-one?
The IUPAC name of 9-methyl-3-methylidene-1-oxaspiro[5.5]undec-9-en-2-one (CID 70508266) is 9-methyl-3-methylidene-1-oxaspiro[5.5]undec-9-en-2-one.
What is the SMILES notation for 9-methyl-3-methylidene-1-oxaspiro[5.5]undec-9-en-2-one?
The canonical SMILES for 9-methyl-3-methylidene-1-oxaspiro[5.5]undec-9-en-2-one is C=C1CCC2(CC=C(C)CC2)OC1=O.
What is the InChIKey of 9-methyl-3-methylidene-1-oxaspiro[5.5]undec-9-en-2-one?
The InChIKey is KGWCOLUFCOACOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-9-3-6-12(7-4-9)8-5-10(2)11(13)14-12/h3H,2,4-8H2,1H3.
What are the key properties of 9-methyl-3-methylidene-1-oxaspiro[5.5]undec-9-en-2-one?
9-methyl-3-methylidene-1-oxaspiro[5.5]undec-9-en-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-methylidene-1-oxaspiro[5.5]undec-9-en-2-one is sourced from PubChem (CID 70508266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).