2,2,3-triacetyloxybutanoic acid

C10H14O8 — CID 23304116

IUPAC2,2,3-triacetyloxybutanoic acid
SMILESCC(=O)OC(C)C(OC(C)=O)(OC(C)=O)C(=O)O
InChIInChI=1S/C10H14O8/c1-5(16-6(2)11)10(9(14)15,17-7(3)12)18-8(4)13/h5H,1-4H3,(H,14,15)
InChIKeyVFVPGATWHMWCLC-UHFFFAOYSA-N
MW262.21 g/mol
LogP-0.15
Rot. Bonds5

About 2,2,3-triacetyloxybutanoic acid

2,2,3-triacetyloxybutanoic acid (PubChem CID 23304116) has the molecular formula C10H14O8 and a molecular weight of 262.21 g/mol. Its IUPAC name is 2,2,3-triacetyloxybutanoic acid.

Molecular Properties

Compound Name2,2,3-triacetyloxybutanoic acid
PubChem CID23304116
Molecular FormulaC10H14O8
Molecular Weight262.21 g/mol
Exact Mass262.07
IUPAC Name2,2,3-triacetyloxybutanoic acid
SMILESCC(=O)OC(C)C(OC(C)=O)(OC(C)=O)C(=O)O
InChIInChI=1S/C10H14O8/c1-5(16-6(2)11)10(9(14)15,17-7(3)12)18-8(4)13/h5H,1-4H3,(H,14,15)
InChIKeyVFVPGATWHMWCLC-UHFFFAOYSA-N
XLogP-0.15
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 5-0.15
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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Frequently Asked Questions

What is the IUPAC name of 2,2,3-triacetyloxybutanoic acid?
The IUPAC name of 2,2,3-triacetyloxybutanoic acid (CID 23304116) is 2,2,3-triacetyloxybutanoic acid.
What is the SMILES notation for 2,2,3-triacetyloxybutanoic acid?
The canonical SMILES for 2,2,3-triacetyloxybutanoic acid is CC(=O)OC(C)C(OC(C)=O)(OC(C)=O)C(=O)O.
What is the InChIKey of 2,2,3-triacetyloxybutanoic acid?
The InChIKey is VFVPGATWHMWCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O8/c1-5(16-6(2)11)10(9(14)15,17-7(3)12)18-8(4)13/h5H,1-4H3,(H,14,15).
What are the key properties of 2,2,3-triacetyloxybutanoic acid?
2,2,3-triacetyloxybutanoic acid has a molecular weight of 262.21 g/mol, XLogP of -0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-triacetyloxybutanoic acid is sourced from PubChem (CID 23304116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).