2,3,4-triacetyloxybutanoic acid

C10H14O8 — CID 77215762

IUPAC2,3,4-triacetyloxybutanoic acid
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(=O)O
InChIInChI=1S/C10H14O8/c1-5(11)16-4-8(17-6(2)12)9(10(14)15)18-7(3)13/h8-9H,4H2,1-3H3,(H,14,15)
InChIKeyQTCHQFITEKIBFI-UHFFFAOYSA-N
MW262.21 g/mol
LogP-0.50
Rot. Bonds6

About 2,3,4-triacetyloxybutanoic acid

2,3,4-triacetyloxybutanoic acid (PubChem CID 77215762) has the molecular formula C10H14O8 and a molecular weight of 262.21 g/mol. Its IUPAC name is 2,3,4-triacetyloxybutanoic acid.

Molecular Properties

Compound Name2,3,4-triacetyloxybutanoic acid
PubChem CID77215762
Molecular FormulaC10H14O8
Molecular Weight262.21 g/mol
Exact Mass262.07
IUPAC Name2,3,4-triacetyloxybutanoic acid
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(=O)O
InChIInChI=1S/C10H14O8/c1-5(11)16-4-8(17-6(2)12)9(10(14)15)18-7(3)13/h8-9H,4H2,1-3H3,(H,14,15)
InChIKeyQTCHQFITEKIBFI-UHFFFAOYSA-N
XLogP-0.50
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
(2R,3R)-2,3-diacetyloxybutanedioic acid
CID 2060943
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate
CID 101074456
(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate
CID 538776
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
(2,3,4-triacetyloxy-6-oxohexyl) acetate
CID 559393
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate
CID 132966946

Frequently Asked Questions

What is the IUPAC name of 2,3,4-triacetyloxybutanoic acid?
The IUPAC name of 2,3,4-triacetyloxybutanoic acid (CID 77215762) is 2,3,4-triacetyloxybutanoic acid.
What is the SMILES notation for 2,3,4-triacetyloxybutanoic acid?
The canonical SMILES for 2,3,4-triacetyloxybutanoic acid is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(=O)O.
What is the InChIKey of 2,3,4-triacetyloxybutanoic acid?
The InChIKey is QTCHQFITEKIBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O8/c1-5(11)16-4-8(17-6(2)12)9(10(14)15)18-7(3)13/h8-9H,4H2,1-3H3,(H,14,15).
What are the key properties of 2,3,4-triacetyloxybutanoic acid?
2,3,4-triacetyloxybutanoic acid has a molecular weight of 262.21 g/mol, XLogP of -0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-triacetyloxybutanoic acid is sourced from PubChem (CID 77215762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).