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

C16H24O4 — CID 11076841

IUPACethyl 4-(3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl)butanoate
SMILESC=C1C(=O)OC2(CCCCC2)C1CCCC(=O)OCC
InChIInChI=1S/C16H24O4/c1-3-19-14(17)9-7-8-13-12(2)15(18)20-16(13)10-5-4-6-11-16/h13H,2-11H2,1H3
InChIKeyWCAIUNVYUWAEFS-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.15
Rot. Bonds5

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

ethyl 4-(3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl)butanoate (PubChem CID 11076841) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl 4-(3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl)butanoate
PubChem CID11076841
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl 4-(3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl)butanoate
SMILESC=C1C(=O)OC2(CCCCC2)C1CCCC(=O)OCC
InChIInChI=1S/C16H24O4/c1-3-19-14(17)9-7-8-13-12(2)15(18)20-16(13)10-5-4-6-11-16/h13H,2-11H2,1H3
InChIKeyWCAIUNVYUWAEFS-UHFFFAOYSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.15
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 ethyl 4-(3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl)butanoate?
The IUPAC name of ethyl 4-(3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl)butanoate (CID 11076841) is ethyl 4-(3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl)butanoate.
What is the SMILES notation for ethyl 4-(3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl)butanoate?
The canonical SMILES for ethyl 4-(3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl)butanoate is C=C1C(=O)OC2(CCCCC2)C1CCCC(=O)OCC.
What is the InChIKey of ethyl 4-(3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl)butanoate?
The InChIKey is WCAIUNVYUWAEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-19-14(17)9-7-8-13-12(2)15(18)20-16(13)10-5-4-6-11-16/h13H,2-11H2,1H3.
What are the key properties of ethyl 4-(3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl)butanoate?
ethyl 4-(3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl)butanoate has a molecular weight of 280.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl)butanoate is sourced from PubChem (CID 11076841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).