4-methylidene-8-(3-methylphenyl)-2-oxaspiro[4.5]decan-1-one

C17H20O2 — CID 56930229

IUPAC4-methylidene-8-(3-methylphenyl)-2-oxaspiro[4.5]decan-1-one
SMILESC=C1COC(=O)C12CCC(c1cccc(C)c1)CC2
InChIInChI=1S/C17H20O2/c1-12-4-3-5-15(10-12)14-6-8-17(9-7-14)13(2)11-19-16(17)18/h3-5,10,14H,2,6-9,11H2,1H3
InChIKeyXUWZDOZCHHDEFL-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.75
Rot. Bonds1

About 4-methylidene-8-(3-methylphenyl)-2-oxaspiro[4.5]decan-1-one

4-methylidene-8-(3-methylphenyl)-2-oxaspiro[4.5]decan-1-one (PubChem CID 56930229) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 4-methylidene-8-(3-methylphenyl)-2-oxaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name4-methylidene-8-(3-methylphenyl)-2-oxaspiro[4.5]decan-1-one
PubChem CID56930229
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name4-methylidene-8-(3-methylphenyl)-2-oxaspiro[4.5]decan-1-one
SMILESC=C1COC(=O)C12CCC(c1cccc(C)c1)CC2
InChIInChI=1S/C17H20O2/c1-12-4-3-5-15(10-12)14-6-8-17(9-7-14)13(2)11-19-16(17)18/h3-5,10,14H,2,6-9,11H2,1H3
InChIKeyXUWZDOZCHHDEFL-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.75
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 4-methylidene-8-(3-methylphenyl)-2-oxaspiro[4.5]decan-1-one?
The IUPAC name of 4-methylidene-8-(3-methylphenyl)-2-oxaspiro[4.5]decan-1-one (CID 56930229) is 4-methylidene-8-(3-methylphenyl)-2-oxaspiro[4.5]decan-1-one.
What is the SMILES notation for 4-methylidene-8-(3-methylphenyl)-2-oxaspiro[4.5]decan-1-one?
The canonical SMILES for 4-methylidene-8-(3-methylphenyl)-2-oxaspiro[4.5]decan-1-one is C=C1COC(=O)C12CCC(c1cccc(C)c1)CC2.
What is the InChIKey of 4-methylidene-8-(3-methylphenyl)-2-oxaspiro[4.5]decan-1-one?
The InChIKey is XUWZDOZCHHDEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-12-4-3-5-15(10-12)14-6-8-17(9-7-14)13(2)11-19-16(17)18/h3-5,10,14H,2,6-9,11H2,1H3.
What are the key properties of 4-methylidene-8-(3-methylphenyl)-2-oxaspiro[4.5]decan-1-one?
4-methylidene-8-(3-methylphenyl)-2-oxaspiro[4.5]decan-1-one has a molecular weight of 256.34 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-8-(3-methylphenyl)-2-oxaspiro[4.5]decan-1-one is sourced from PubChem (CID 56930229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).