(3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl) acetate

C12H16O4 — CID 23253912

IUPAC(3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl) acetate
SMILESC=C1C(=O)OC2(CCCCC2)C1OC(C)=O
InChIInChI=1S/C12H16O4/c1-8-10(15-9(2)13)12(16-11(8)14)6-4-3-5-7-12/h10H,1,3-7H2,2H3
InChIKeyIISNGTAWBZAJJP-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.73
Rot. Bonds1

About (3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl) acetate

(3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl) acetate (PubChem CID 23253912) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl) acetate.

Molecular Properties

Compound Name(3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl) acetate
PubChem CID23253912
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl) acetate
SMILESC=C1C(=O)OC2(CCCCC2)C1OC(C)=O
InChIInChI=1S/C12H16O4/c1-8-10(15-9(2)13)12(16-11(8)14)6-4-3-5-7-12/h10H,1,3-7H2,2H3
InChIKeyIISNGTAWBZAJJP-UHFFFAOYSA-N
XLogP1.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl) acetate?
The IUPAC name of (3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl) acetate (CID 23253912) is (3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl) acetate.
What is the SMILES notation for (3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl) acetate?
The canonical SMILES for (3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl) acetate is C=C1C(=O)OC2(CCCCC2)C1OC(C)=O.
What is the InChIKey of (3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl) acetate?
The InChIKey is IISNGTAWBZAJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8-10(15-9(2)13)12(16-11(8)14)6-4-3-5-7-12/h10H,1,3-7H2,2H3.
What are the key properties of (3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl) acetate?
(3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl) acetate has a molecular weight of 224.26 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl) acetate is sourced from PubChem (CID 23253912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).