ethyl 2-acetyloxy-3-hydroxypropanoate

C7H12O5 — CID 88644525

IUPACethyl 2-acetyloxy-3-hydroxypropanoate
SMILESCCOC(=O)C(CO)OC(C)=O
InChIInChI=1S/C7H12O5/c1-3-11-7(10)6(4-8)12-5(2)9/h6,8H,3-4H2,1-2H3
InChIKeyMRNZTXLFJQIAOH-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.53
Rot. Bonds4

About ethyl 2-acetyloxy-3-hydroxypropanoate

ethyl 2-acetyloxy-3-hydroxypropanoate (PubChem CID 88644525) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is ethyl 2-acetyloxy-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-acetyloxy-3-hydroxypropanoate
PubChem CID88644525
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Nameethyl 2-acetyloxy-3-hydroxypropanoate
SMILESCCOC(=O)C(CO)OC(C)=O
InChIInChI=1S/C7H12O5/c1-3-11-7(10)6(4-8)12-5(2)9/h6,8H,3-4H2,1-2H3
InChIKeyMRNZTXLFJQIAOH-UHFFFAOYSA-N
XLogP-0.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-hydroxy-2-methoxypropanoate
CID 152667160
diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate
CID 134885080
propyl 2-acetyloxybutanoate
CID 141161519
ethyl (2S)-2-acetyloxy-4-methylsulfonyloxybutanoate
CID 11196439
ethyl (2R)-2-acetyloxy-5-oxohept-6-enoate
CID 91226488
ethyl acetate;propane-1,2,3-triol
CID 23448368
ethyl (2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoate
CID 118665846
1-O-ethyl 5-O-methyl (2S,4S)-2-acetyl-4-acetyloxypentanedioate
CID 131862649
butyl 2-acetyloxypentanoate
CID 141161504
diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate
CID 71299204
ethanol;ethyl acetate
CID 173022006
ethyl 3-acetyloxy-2-bromobutanoate
CID 12541078

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyloxy-3-hydroxypropanoate?
The IUPAC name of ethyl 2-acetyloxy-3-hydroxypropanoate (CID 88644525) is ethyl 2-acetyloxy-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2-acetyloxy-3-hydroxypropanoate?
The canonical SMILES for ethyl 2-acetyloxy-3-hydroxypropanoate is CCOC(=O)C(CO)OC(C)=O.
What is the InChIKey of ethyl 2-acetyloxy-3-hydroxypropanoate?
The InChIKey is MRNZTXLFJQIAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-3-11-7(10)6(4-8)12-5(2)9/h6,8H,3-4H2,1-2H3.
What are the key properties of ethyl 2-acetyloxy-3-hydroxypropanoate?
ethyl 2-acetyloxy-3-hydroxypropanoate has a molecular weight of 176.17 g/mol, XLogP of -0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyloxy-3-hydroxypropanoate is sourced from PubChem (CID 88644525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).