ethoxycarbonyl acetate

C5H8O4 — CID 169432619

IUPACethoxycarbonyl acetate
SMILESCCOC(=O)O[13C]([13CH3])=O
InChIInChI=1S/C5H8O4/c1-3-8-5(7)9-4(2)6/h3H2,1-2H3/i2+1,4+1
InChIKeyIXFVFNWPPCEKMG-NDLBAUGKSA-N
MW134.10 g/mol
LogP0.71
Rot. Bonds1

About ethoxycarbonyl acetate

ethoxycarbonyl acetate (PubChem CID 169432619) has the molecular formula C5H8O4 and a molecular weight of 134.10 g/mol. Its IUPAC name is ethoxycarbonyl acetate.

Molecular Properties

Compound Nameethoxycarbonyl acetate
PubChem CID169432619
Molecular FormulaC5H8O4
Molecular Weight134.10 g/mol
Exact Mass134.05
IUPAC Nameethoxycarbonyl acetate
SMILESCCOC(=O)O[13C]([13CH3])=O
InChIInChI=1S/C5H8O4/c1-3-8-5(7)9-4(2)6/h3H2,1-2H3/i2+1,4+1
InChIKeyIXFVFNWPPCEKMG-NDLBAUGKSA-N
XLogP0.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.10
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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magnesium;diethyl carbonate;hydride
CID 173249173

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl acetate?
The IUPAC name of ethoxycarbonyl acetate (CID 169432619) is ethoxycarbonyl acetate.
What is the SMILES notation for ethoxycarbonyl acetate?
The canonical SMILES for ethoxycarbonyl acetate is CCOC(=O)O[13C]([13CH3])=O.
What is the InChIKey of ethoxycarbonyl acetate?
The InChIKey is IXFVFNWPPCEKMG-NDLBAUGKSA-N. The full InChI is InChI=1S/C5H8O4/c1-3-8-5(7)9-4(2)6/h3H2,1-2H3/i2+1,4+1.
What are the key properties of ethoxycarbonyl acetate?
ethoxycarbonyl acetate has a molecular weight of 134.10 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl acetate is sourced from PubChem (CID 169432619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).