methyl (2E)-2-[(2S)-8-oxo-2-(2-oxoethyl)spiro[4.5]deca-6,9-dien-3-ylidene]acetate

C15H16O4 — CID 16723531

IUPACmethyl (2E)-2-[(2S)-8-oxo-2-(2-oxoethyl)spiro[4.5]deca-6,9-dien-3-ylidene]acetate
SMILESCOC(=O)/C=C1\CC2(C=CC(=O)C=C2)C[C@H]1CC=O
InChIInChI=1S/C15H16O4/c1-19-14(18)8-12-10-15(9-11(12)4-7-16)5-2-13(17)3-6-15/h2-3,5-8,11H,4,9-10H2,1H3/b12-8+/t11-/m1/s1
InChIKeyIIEYFIQQTQPQKW-OYGDSYQHSA-N
MW260.29 g/mol
LogP1.77
Rot. Bonds3

About methyl (2E)-2-[(2S)-8-oxo-2-(2-oxoethyl)spiro[4.5]deca-6,9-dien-3-ylidene]acetate

methyl (2E)-2-[(2S)-8-oxo-2-(2-oxoethyl)spiro[4.5]deca-6,9-dien-3-ylidene]acetate (PubChem CID 16723531) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl (2E)-2-[(2S)-8-oxo-2-(2-oxoethyl)spiro[4.5]deca-6,9-dien-3-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2S)-8-oxo-2-(2-oxoethyl)spiro[4.5]deca-6,9-dien-3-ylidene]acetate
PubChem CID16723531
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Namemethyl (2E)-2-[(2S)-8-oxo-2-(2-oxoethyl)spiro[4.5]deca-6,9-dien-3-ylidene]acetate
SMILESCOC(=O)/C=C1\CC2(C=CC(=O)C=C2)C[C@H]1CC=O
InChIInChI=1S/C15H16O4/c1-19-14(18)8-12-10-15(9-11(12)4-7-16)5-2-13(17)3-6-15/h2-3,5-8,11H,4,9-10H2,1H3/b12-8+/t11-/m1/s1
InChIKeyIIEYFIQQTQPQKW-OYGDSYQHSA-N
XLogP1.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2E)-2-[(2S)-8-oxo-2-(2-oxoethyl)spiro[4.5]deca-6,9-dien-3-ylidene]acetate with MolForge

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Related Compounds

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CID 166632107
(Z)-5-(5-oxo-2H-furan-3-yl)-2-[2-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]pent-2-enal
CID 163057646
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methyl (E)-7-(1,2-dimethyl-4-oxocyclopent-2-en-1-yl)-4,4-dimethylhept-2-enoate
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methyl (E)-3-(1-methyl-2-oxo-3-pentylcyclopent-3-en-1-yl)prop-2-enoate
CID 10966924
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CID 11241269
methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-3-formylhept-2-enoate
CID 54526008
methyl (E)-5-cyclopentyl-6-oxohex-2-enoate
CID 59634064
Methyl 5-cyclopentyl-6-oxohex-2-enoate
CID 72344173
4-(1-Formyl-cyclohexyl)-but-2-enoic acid methyl ester
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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2S)-8-oxo-2-(2-oxoethyl)spiro[4.5]deca-6,9-dien-3-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2S)-8-oxo-2-(2-oxoethyl)spiro[4.5]deca-6,9-dien-3-ylidene]acetate (CID 16723531) is methyl (2E)-2-[(2S)-8-oxo-2-(2-oxoethyl)spiro[4.5]deca-6,9-dien-3-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2S)-8-oxo-2-(2-oxoethyl)spiro[4.5]deca-6,9-dien-3-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2S)-8-oxo-2-(2-oxoethyl)spiro[4.5]deca-6,9-dien-3-ylidene]acetate is COC(=O)/C=C1\CC2(C=CC(=O)C=C2)C[C@H]1CC=O.
What is the InChIKey of methyl (2E)-2-[(2S)-8-oxo-2-(2-oxoethyl)spiro[4.5]deca-6,9-dien-3-ylidene]acetate?
The InChIKey is IIEYFIQQTQPQKW-OYGDSYQHSA-N. The full InChI is InChI=1S/C15H16O4/c1-19-14(18)8-12-10-15(9-11(12)4-7-16)5-2-13(17)3-6-15/h2-3,5-8,11H,4,9-10H2,1H3/b12-8+/t11-/m1/s1.
What are the key properties of methyl (2E)-2-[(2S)-8-oxo-2-(2-oxoethyl)spiro[4.5]deca-6,9-dien-3-ylidene]acetate?
methyl (2E)-2-[(2S)-8-oxo-2-(2-oxoethyl)spiro[4.5]deca-6,9-dien-3-ylidene]acetate has a molecular weight of 260.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2S)-8-oxo-2-(2-oxoethyl)spiro[4.5]deca-6,9-dien-3-ylidene]acetate is sourced from PubChem (CID 16723531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).