3-methylidene-1-oxaspiro[3.5]nonan-2-one

C9H12O2 — CID 556531

IUPAC3-methylidene-1-oxaspiro[3.5]nonan-2-one
SMILESC=C1C(=O)OC12CCCCC2
InChIInChI=1S/C9H12O2/c1-7-8(10)11-9(7)5-3-2-4-6-9/h1-6H2
InChIKeyIEXXWUZSVNFHGM-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.80
Rot. Bonds

About 3-methylidene-1-oxaspiro[3.5]nonan-2-one

3-methylidene-1-oxaspiro[3.5]nonan-2-one (PubChem CID 556531) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3-methylidene-1-oxaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name3-methylidene-1-oxaspiro[3.5]nonan-2-one
PubChem CID556531
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3-methylidene-1-oxaspiro[3.5]nonan-2-one
SMILESC=C1C(=O)OC12CCCCC2
InChIInChI=1S/C9H12O2/c1-7-8(10)11-9(7)5-3-2-4-6-9/h1-6H2
InChIKeyIEXXWUZSVNFHGM-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-oxaspiro[3.5]nonan-2-one?
The IUPAC name of 3-methylidene-1-oxaspiro[3.5]nonan-2-one (CID 556531) is 3-methylidene-1-oxaspiro[3.5]nonan-2-one.
What is the SMILES notation for 3-methylidene-1-oxaspiro[3.5]nonan-2-one?
The canonical SMILES for 3-methylidene-1-oxaspiro[3.5]nonan-2-one is C=C1C(=O)OC12CCCCC2.
What is the InChIKey of 3-methylidene-1-oxaspiro[3.5]nonan-2-one?
The InChIKey is IEXXWUZSVNFHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-7-8(10)11-9(7)5-3-2-4-6-9/h1-6H2.
What are the key properties of 3-methylidene-1-oxaspiro[3.5]nonan-2-one?
3-methylidene-1-oxaspiro[3.5]nonan-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-oxaspiro[3.5]nonan-2-one is sourced from PubChem (CID 556531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).