ethyl 4-[(4S,5S)-5-formyl-2-oxo-1,3-dioxolan-4-yl]butanoate

C10H14O6 — CID 10728148

IUPACethyl 4-[(4S,5S)-5-formyl-2-oxo-1,3-dioxolan-4-yl]butanoate
SMILESCCOC(=O)CCC[C@@H]1OC(=O)O[C@@H]1C=O
InChIInChI=1S/C10H14O6/c1-2-14-9(12)5-3-4-7-8(6-11)16-10(13)15-7/h6-8H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyPLGBWUCKIJYHOZ-JGVFFNPUSA-N
MW230.22 g/mol
LogP0.82
Rot. Bonds6

About ethyl 4-[(4S,5S)-5-formyl-2-oxo-1,3-dioxolan-4-yl]butanoate

ethyl 4-[(4S,5S)-5-formyl-2-oxo-1,3-dioxolan-4-yl]butanoate (PubChem CID 10728148) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is ethyl 4-[(4S,5S)-5-formyl-2-oxo-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4S,5S)-5-formyl-2-oxo-1,3-dioxolan-4-yl]butanoate
PubChem CID10728148
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Nameethyl 4-[(4S,5S)-5-formyl-2-oxo-1,3-dioxolan-4-yl]butanoate
SMILESCCOC(=O)CCC[C@@H]1OC(=O)O[C@@H]1C=O
InChIInChI=1S/C10H14O6/c1-2-14-9(12)5-3-4-7-8(6-11)16-10(13)15-7/h6-8H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyPLGBWUCKIJYHOZ-JGVFFNPUSA-N
XLogP0.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4S,5S)-5-formyl-2-oxo-1,3-dioxolan-4-yl]butanoate?
The IUPAC name of ethyl 4-[(4S,5S)-5-formyl-2-oxo-1,3-dioxolan-4-yl]butanoate (CID 10728148) is ethyl 4-[(4S,5S)-5-formyl-2-oxo-1,3-dioxolan-4-yl]butanoate.
What is the SMILES notation for ethyl 4-[(4S,5S)-5-formyl-2-oxo-1,3-dioxolan-4-yl]butanoate?
The canonical SMILES for ethyl 4-[(4S,5S)-5-formyl-2-oxo-1,3-dioxolan-4-yl]butanoate is CCOC(=O)CCC[C@@H]1OC(=O)O[C@@H]1C=O.
What is the InChIKey of ethyl 4-[(4S,5S)-5-formyl-2-oxo-1,3-dioxolan-4-yl]butanoate?
The InChIKey is PLGBWUCKIJYHOZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H14O6/c1-2-14-9(12)5-3-4-7-8(6-11)16-10(13)15-7/h6-8H,2-5H2,1H3/t7-,8+/m0/s1.
What are the key properties of ethyl 4-[(4S,5S)-5-formyl-2-oxo-1,3-dioxolan-4-yl]butanoate?
ethyl 4-[(4S,5S)-5-formyl-2-oxo-1,3-dioxolan-4-yl]butanoate has a molecular weight of 230.22 g/mol, XLogP of 0.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4S,5S)-5-formyl-2-oxo-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 10728148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).