ethyl 4-oxo-4-[(3S)-5-oxooxolan-3-yl]butanoate

C10H14O5 — CID 3085770

IUPACethyl 4-oxo-4-[(3S)-5-oxooxolan-3-yl]butanoate
SMILESCCOC(=O)CCC(=O)[C@@H]1COC(=O)C1
InChIInChI=1S/C10H14O5/c1-2-14-9(12)4-3-8(11)7-5-10(13)15-6-7/h7H,2-6H2,1H3/t7-/m0/s1
InChIKeyJSSPTTVDXUEFBG-ZETCQYMHSA-N
MW214.22 g/mol
LogP0.46
Rot. Bonds5

About ethyl 4-oxo-4-[(3S)-5-oxooxolan-3-yl]butanoate

ethyl 4-oxo-4-[(3S)-5-oxooxolan-3-yl]butanoate (PubChem CID 3085770) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is ethyl 4-oxo-4-[(3S)-5-oxooxolan-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[(3S)-5-oxooxolan-3-yl]butanoate
PubChem CID3085770
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Nameethyl 4-oxo-4-[(3S)-5-oxooxolan-3-yl]butanoate
SMILESCCOC(=O)CCC(=O)[C@@H]1COC(=O)C1
InChIInChI=1S/C10H14O5/c1-2-14-9(12)4-3-8(11)7-5-10(13)15-6-7/h7H,2-6H2,1H3/t7-/m0/s1
InChIKeyJSSPTTVDXUEFBG-ZETCQYMHSA-N
XLogP0.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester
CID 94866
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-diethyl ester
CID 95310
Ethyl 2-(2-oxocyclopentyl)acetate
CID 2723663
2(3H)-Furanone, 3-acetyl-5-butyldihydro-
CID 3084764
Butanedioic acid, 2-(1-oxobutyl)-, 1,4-diethyl ester
CID 170467
4-Butyloxolan-2-one
CID 12735706
2(3H)-Furanone, 4,5-dihydro-4-acetyl-5-cyclohexyl-, (E)-
CID 21789892
methyl (2R,3S,5S)-2-(3-methoxy-3-oxopropyl)-5-propyloxolane-3-carboxylate
CID 137640565
Heptanoic acid, 3-methyl-4-oxo-, ethyl ester
CID 106945
(3S,5S)-3-methyl-5-(2-oxopropyl)oxolan-2-one
CID 92164749
(3R,5R)-3-methyl-5-(2-oxopropyl)oxolan-2-one
CID 92164750
(3R,5S)-3-methyl-5-(2-oxopropyl)oxolan-2-one
CID 92245063

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[(3S)-5-oxooxolan-3-yl]butanoate?
The IUPAC name of ethyl 4-oxo-4-[(3S)-5-oxooxolan-3-yl]butanoate (CID 3085770) is ethyl 4-oxo-4-[(3S)-5-oxooxolan-3-yl]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[(3S)-5-oxooxolan-3-yl]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[(3S)-5-oxooxolan-3-yl]butanoate is CCOC(=O)CCC(=O)[C@@H]1COC(=O)C1.
What is the InChIKey of ethyl 4-oxo-4-[(3S)-5-oxooxolan-3-yl]butanoate?
The InChIKey is JSSPTTVDXUEFBG-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14O5/c1-2-14-9(12)4-3-8(11)7-5-10(13)15-6-7/h7H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of ethyl 4-oxo-4-[(3S)-5-oxooxolan-3-yl]butanoate?
ethyl 4-oxo-4-[(3S)-5-oxooxolan-3-yl]butanoate has a molecular weight of 214.22 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[(3S)-5-oxooxolan-3-yl]butanoate is sourced from PubChem (CID 3085770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).