ethyl 2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate

C13H14O5 — CID 10922938

IUPACethyl 2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate
SMILESCCOC(=O)C1=CC2(OC2(C)C(C)=O)C(=O)C=C1
InChIInChI=1S/C13H14O5/c1-4-17-11(16)9-5-6-10(15)13(7-9)12(3,18-13)8(2)14/h5-7H,4H2,1-3H3
InChIKeyIFTSDANHFMTGGN-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.73
Rot. Bonds3

About ethyl 2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate

ethyl 2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate (PubChem CID 10922938) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl 2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate
PubChem CID10922938
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Nameethyl 2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate
SMILESCCOC(=O)C1=CC2(OC2(C)C(C)=O)C(=O)C=C1
InChIInChI=1S/C13H14O5/c1-4-17-11(16)9-5-6-10(15)13(7-9)12(3,18-13)8(2)14/h5-7H,4H2,1-3H3
InChIKeyIFTSDANHFMTGGN-UHFFFAOYSA-N
XLogP0.73
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 639373
Ethyl 3,4,5-triacetyl-4-methoxycyclohexa-1,5-diene-1-carboxylate
CID 150345242
3-[4-(2-Ethyl-2-prop-2-enoyloxybutanoyl)cyclohexa-2,4-dien-1-yl]oxypropyl prop-2-enoate
CID 163952656
methyl (E)-3-[(2S,3R)-3-acetyl-2-ethyloxiran-2-yl]prop-2-enoate
CID 10910482
2-Acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 11075347
2-Acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 11769695
5,8-Dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 15343948
(1-Cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 21598726
[6-Oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate
CID 21598731
[6-Oxo-1-(2-oxopropyl)-3-propan-2-ylcyclohexa-2,4-dien-1-yl] acetate
CID 21598733
[3-Tert-butyl-6-oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate
CID 21598734
[3-Tert-butyl-6-oxo-1-(2-oxoethyl)cyclohexa-2,4-dien-1-yl] acetate
CID 21598737

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate?
The IUPAC name of ethyl 2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate (CID 10922938) is ethyl 2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate.
What is the SMILES notation for ethyl 2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate?
The canonical SMILES for ethyl 2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate is CCOC(=O)C1=CC2(OC2(C)C(C)=O)C(=O)C=C1.
What is the InChIKey of ethyl 2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate?
The InChIKey is IFTSDANHFMTGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-4-17-11(16)9-5-6-10(15)13(7-9)12(3,18-13)8(2)14/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate?
ethyl 2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate is sourced from PubChem (CID 10922938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).