ethyl 2-(2-ethoxy-2-oxoethyl)-7-oxo-1,6-dioxaspiro[4.4]non-2-ene-3-carboxylate

C14H18O7 — CID 15175271

IUPACethyl 2-(2-ethoxy-2-oxoethyl)-7-oxo-1,6-dioxaspiro[4.4]non-2-ene-3-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)CC2(CCC(=O)O2)O1
InChIInChI=1S/C14H18O7/c1-3-18-12(16)7-10-9(13(17)19-4-2)8-14(20-10)6-5-11(15)21-14/h3-8H2,1-2H3
InChIKeyHOFYAHNAAZDSNE-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.21
Rot. Bonds5

About ethyl 2-(2-ethoxy-2-oxoethyl)-7-oxo-1,6-dioxaspiro[4.4]non-2-ene-3-carboxylate

ethyl 2-(2-ethoxy-2-oxoethyl)-7-oxo-1,6-dioxaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 15175271) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)-7-oxo-1,6-dioxaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)-7-oxo-1,6-dioxaspiro[4.4]non-2-ene-3-carboxylate
PubChem CID15175271
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)-7-oxo-1,6-dioxaspiro[4.4]non-2-ene-3-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)CC2(CCC(=O)O2)O1
InChIInChI=1S/C14H18O7/c1-3-18-12(16)7-10-9(13(17)19-4-2)8-14(20-10)6-5-11(15)21-14/h3-8H2,1-2H3
InChIKeyHOFYAHNAAZDSNE-UHFFFAOYSA-N
XLogP1.21
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-propyl-, ethyl ester
CID 86111
Ghanamycin A
CID 132571668
Ghanamycin B
CID 132571669
Ethyl 8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 54678506
2-Methyl-3-carboethoxy-1,6-dioxaspiro[4,4]non-2-ene
CID 13101433
Dimethyl 2,2-dimethoxy-7-oxo-1,6-dioxaspiro[4.4]non-3-ene-3,4-dicarboxylate
CID 73069438
Ethyl 5-methyl-2-(2-oxopropyl)-2,3-dihydrofuran-4-carboxylate
CID 101224908
dimethyl 2-[(2S)-2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate
CID 169492706
dibutyl 2-[(2S)-2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate
CID 169492707
1,4-Dioxaspiro[4.5]dec-7-ene-7-carboxylic acid, 8-(2-methoxycarbonylethyl)-, methyl ester
CID 559925
Ethyl 8-methyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 14377556
Methyl 5-methyl-2-propyl-2,3-dihydrofuran-4-carboxylate
CID 20191521

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-7-oxo-1,6-dioxaspiro[4.4]non-2-ene-3-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-7-oxo-1,6-dioxaspiro[4.4]non-2-ene-3-carboxylate (CID 15175271) is ethyl 2-(2-ethoxy-2-oxoethyl)-7-oxo-1,6-dioxaspiro[4.4]non-2-ene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)-7-oxo-1,6-dioxaspiro[4.4]non-2-ene-3-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)-7-oxo-1,6-dioxaspiro[4.4]non-2-ene-3-carboxylate is CCOC(=O)CC1=C(C(=O)OCC)CC2(CCC(=O)O2)O1.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)-7-oxo-1,6-dioxaspiro[4.4]non-2-ene-3-carboxylate?
The InChIKey is HOFYAHNAAZDSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c1-3-18-12(16)7-10-9(13(17)19-4-2)8-14(20-10)6-5-11(15)21-14/h3-8H2,1-2H3.
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)-7-oxo-1,6-dioxaspiro[4.4]non-2-ene-3-carboxylate?
ethyl 2-(2-ethoxy-2-oxoethyl)-7-oxo-1,6-dioxaspiro[4.4]non-2-ene-3-carboxylate has a molecular weight of 298.29 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-2-oxoethyl)-7-oxo-1,6-dioxaspiro[4.4]non-2-ene-3-carboxylate is sourced from PubChem (CID 15175271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).