ethyl acetate;4-formyloxy-4-oxobutanoic acid;2-hydroxypropanoic acid

C12H20O10 — CID 87625292

IUPACethyl acetate;4-formyloxy-4-oxobutanoic acid;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCOC(C)=O.O=COC(=O)CCC(=O)O
InChIInChI=1S/C5H6O5.C4H8O2.C3H6O3/c6-3-10-5(9)2-1-4(7)8;1-3-6-4(2)5;1-2(4)3(5)6/h3H,1-2H2,(H,7,8);3H2,1-2H3;2,4H,1H3,(H,5,6)
InChIKeyVCTVLFJKQOKYCA-UHFFFAOYSA-N
MW324.28 g/mol
LogP-0.43
Rot. Bonds6

About ethyl acetate;4-formyloxy-4-oxobutanoic acid;2-hydroxypropanoic acid

ethyl acetate;4-formyloxy-4-oxobutanoic acid;2-hydroxypropanoic acid (PubChem CID 87625292) has the molecular formula C12H20O10 and a molecular weight of 324.28 g/mol. Its IUPAC name is ethyl acetate;4-formyloxy-4-oxobutanoic acid;2-hydroxypropanoic acid.

Molecular Properties

Compound Nameethyl acetate;4-formyloxy-4-oxobutanoic acid;2-hydroxypropanoic acid
PubChem CID87625292
Molecular FormulaC12H20O10
Molecular Weight324.28 g/mol
Exact Mass324.11
IUPAC Nameethyl acetate;4-formyloxy-4-oxobutanoic acid;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCOC(C)=O.O=COC(=O)CCC(=O)O
InChIInChI=1S/C5H6O5.C4H8O2.C3H6O3/c6-3-10-5(9)2-1-4(7)8;1-3-6-4(2)5;1-2(4)3(5)6/h3H,1-2H2,(H,7,8);3H2,1-2H3;2,4H,1H3,(H,5,6)
InChIKeyVCTVLFJKQOKYCA-UHFFFAOYSA-N
XLogP-0.43
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 91193992
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CID 162192323
ethyl acetate;propan-2-ol;hydrate
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CID 67333370
ethyl acetate;prop-2-enoic acid
CID 87362107
acetic acid;butan-2-ol;ethyl acetate
CID 174593363
sodium;4-ethoxy-4-oxobutanoic acid;hydride
CID 173021123
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CID 87097061

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;4-formyloxy-4-oxobutanoic acid;2-hydroxypropanoic acid?
The IUPAC name of ethyl acetate;4-formyloxy-4-oxobutanoic acid;2-hydroxypropanoic acid (CID 87625292) is ethyl acetate;4-formyloxy-4-oxobutanoic acid;2-hydroxypropanoic acid.
What is the SMILES notation for ethyl acetate;4-formyloxy-4-oxobutanoic acid;2-hydroxypropanoic acid?
The canonical SMILES for ethyl acetate;4-formyloxy-4-oxobutanoic acid;2-hydroxypropanoic acid is CC(O)C(=O)O.CCOC(C)=O.O=COC(=O)CCC(=O)O.
What is the InChIKey of ethyl acetate;4-formyloxy-4-oxobutanoic acid;2-hydroxypropanoic acid?
The InChIKey is VCTVLFJKQOKYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O5.C4H8O2.C3H6O3/c6-3-10-5(9)2-1-4(7)8;1-3-6-4(2)5;1-2(4)3(5)6/h3H,1-2H2,(H,7,8);3H2,1-2H3;2,4H,1H3,(H,5,6).
What are the key properties of ethyl acetate;4-formyloxy-4-oxobutanoic acid;2-hydroxypropanoic acid?
ethyl acetate;4-formyloxy-4-oxobutanoic acid;2-hydroxypropanoic acid has a molecular weight of 324.28 g/mol, XLogP of -0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;4-formyloxy-4-oxobutanoic acid;2-hydroxypropanoic acid is sourced from PubChem (CID 87625292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).