ethyl 4-[(4S,5R)-2-oxo-5-[(E)-3-oxoprop-1-enyl]-1,3-dioxolan-4-yl]butanoate

C12H16O6 — CID 118021938

IUPACethyl 4-[(4S,5R)-2-oxo-5-[(E)-3-oxoprop-1-enyl]-1,3-dioxolan-4-yl]butanoate
SMILESCCOC(=O)CCC[C@@H]1OC(=O)O[C@@H]1/C=C/C=O
InChIInChI=1S/C12H16O6/c1-2-16-11(14)7-3-5-9-10(6-4-8-13)18-12(15)17-9/h4,6,8-10H,2-3,5,7H2,1H3/b6-4+/t9-,10+/m0/s1
InChIKeyHCIRJDLJTKIOQO-RQMIITCSSA-N
MW256.25 g/mol
LogP1.38
Rot. Bonds7

About ethyl 4-[(4S,5R)-2-oxo-5-[(E)-3-oxoprop-1-enyl]-1,3-dioxolan-4-yl]butanoate

ethyl 4-[(4S,5R)-2-oxo-5-[(E)-3-oxoprop-1-enyl]-1,3-dioxolan-4-yl]butanoate (PubChem CID 118021938) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is ethyl 4-[(4S,5R)-2-oxo-5-[(E)-3-oxoprop-1-enyl]-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4S,5R)-2-oxo-5-[(E)-3-oxoprop-1-enyl]-1,3-dioxolan-4-yl]butanoate
PubChem CID118021938
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Nameethyl 4-[(4S,5R)-2-oxo-5-[(E)-3-oxoprop-1-enyl]-1,3-dioxolan-4-yl]butanoate
SMILESCCOC(=O)CCC[C@@H]1OC(=O)O[C@@H]1/C=C/C=O
InChIInChI=1S/C12H16O6/c1-2-16-11(14)7-3-5-9-10(6-4-8-13)18-12(15)17-9/h4,6,8-10H,2-3,5,7H2,1H3/b6-4+/t9-,10+/m0/s1
InChIKeyHCIRJDLJTKIOQO-RQMIITCSSA-N
XLogP1.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4S,5R)-2-oxo-5-[(E)-3-oxoprop-1-enyl]-1,3-dioxolan-4-yl]butanoate?
The IUPAC name of ethyl 4-[(4S,5R)-2-oxo-5-[(E)-3-oxoprop-1-enyl]-1,3-dioxolan-4-yl]butanoate (CID 118021938) is ethyl 4-[(4S,5R)-2-oxo-5-[(E)-3-oxoprop-1-enyl]-1,3-dioxolan-4-yl]butanoate.
What is the SMILES notation for ethyl 4-[(4S,5R)-2-oxo-5-[(E)-3-oxoprop-1-enyl]-1,3-dioxolan-4-yl]butanoate?
The canonical SMILES for ethyl 4-[(4S,5R)-2-oxo-5-[(E)-3-oxoprop-1-enyl]-1,3-dioxolan-4-yl]butanoate is CCOC(=O)CCC[C@@H]1OC(=O)O[C@@H]1/C=C/C=O.
What is the InChIKey of ethyl 4-[(4S,5R)-2-oxo-5-[(E)-3-oxoprop-1-enyl]-1,3-dioxolan-4-yl]butanoate?
The InChIKey is HCIRJDLJTKIOQO-RQMIITCSSA-N. The full InChI is InChI=1S/C12H16O6/c1-2-16-11(14)7-3-5-9-10(6-4-8-13)18-12(15)17-9/h4,6,8-10H,2-3,5,7H2,1H3/b6-4+/t9-,10+/m0/s1.
What are the key properties of ethyl 4-[(4S,5R)-2-oxo-5-[(E)-3-oxoprop-1-enyl]-1,3-dioxolan-4-yl]butanoate?
ethyl 4-[(4S,5R)-2-oxo-5-[(E)-3-oxoprop-1-enyl]-1,3-dioxolan-4-yl]butanoate has a molecular weight of 256.25 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4S,5R)-2-oxo-5-[(E)-3-oxoprop-1-enyl]-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 118021938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).