2,2,3-triacetyloxypropanoic acid

C9H12O8 — CID 91232733

IUPAC2,2,3-triacetyloxypropanoic acid
SMILESCC(=O)OCC(OC(C)=O)(OC(C)=O)C(=O)O
InChIInChI=1S/C9H12O8/c1-5(10)15-4-9(8(13)14,16-6(2)11)17-7(3)12/h4H2,1-3H3,(H,13,14)
InChIKeyFGSBXTDXQYDPON-UHFFFAOYSA-N
MW248.19 g/mol
LogP-0.54
Rot. Bonds5

About 2,2,3-triacetyloxypropanoic acid

2,2,3-triacetyloxypropanoic acid (PubChem CID 91232733) has the molecular formula C9H12O8 and a molecular weight of 248.19 g/mol. Its IUPAC name is 2,2,3-triacetyloxypropanoic acid.

Molecular Properties

Compound Name2,2,3-triacetyloxypropanoic acid
PubChem CID91232733
Molecular FormulaC9H12O8
Molecular Weight248.19 g/mol
Exact Mass248.05
IUPAC Name2,2,3-triacetyloxypropanoic acid
SMILESCC(=O)OCC(OC(C)=O)(OC(C)=O)C(=O)O
InChIInChI=1S/C9H12O8/c1-5(10)15-4-9(8(13)14,16-6(2)11)17-7(3)12/h4H2,1-3H3,(H,13,14)
InChIKeyFGSBXTDXQYDPON-UHFFFAOYSA-N
XLogP-0.54
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10909699
2,2,5-Trimethyl-1,3-dioxolane-4-carboxylic acid
CID 315257
1,3-Dioxolane-4-carboxylic acid, 2,2-dimethyl-5-oxo-
CID 10219575
(4R)-2,2-Dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10855606
(S)-2,2-Dimethyl-1,3-dioxolane-4-carboxylic acid
CID 11126405
2,2-Diethoxypropionic acid
CID 13702397
1,4,7,10,13,16-Hexaoxacyclooctadecane-2-carboxylic acid
CID 57123936
2,3-Diethoxy-propionic acid
CID 63075333
Triglyceride hydroperoxide
CID 129660050
Diglyceride acetate
CID 129662542
Triglyceride alcohol
CID 129670250
Methoxytriglyceride
CID 129725228

Frequently Asked Questions

What is the IUPAC name of 2,2,3-triacetyloxypropanoic acid?
The IUPAC name of 2,2,3-triacetyloxypropanoic acid (CID 91232733) is 2,2,3-triacetyloxypropanoic acid.
What is the SMILES notation for 2,2,3-triacetyloxypropanoic acid?
The canonical SMILES for 2,2,3-triacetyloxypropanoic acid is CC(=O)OCC(OC(C)=O)(OC(C)=O)C(=O)O.
What is the InChIKey of 2,2,3-triacetyloxypropanoic acid?
The InChIKey is FGSBXTDXQYDPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O8/c1-5(10)15-4-9(8(13)14,16-6(2)11)17-7(3)12/h4H2,1-3H3,(H,13,14).
What are the key properties of 2,2,3-triacetyloxypropanoic acid?
2,2,3-triacetyloxypropanoic acid has a molecular weight of 248.19 g/mol, XLogP of -0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-triacetyloxypropanoic acid is sourced from PubChem (CID 91232733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).