4,4,4-triacetyloxybutanoic acid

C10H14O8 — CID 87484388

IUPAC4,4,4-triacetyloxybutanoic acid
SMILESCC(=O)OC(CCC(=O)O)(OC(C)=O)OC(C)=O
InChIInChI=1S/C10H14O8/c1-6(11)16-10(17-7(2)12,18-8(3)13)5-4-9(14)15/h4-5H2,1-3H3,(H,14,15)
InChIKeyPXBMCFAUEPXNDE-UHFFFAOYSA-N
MW262.21 g/mol
LogP0.19
Rot. Bonds6

About 4,4,4-triacetyloxybutanoic acid

4,4,4-triacetyloxybutanoic acid (PubChem CID 87484388) has the molecular formula C10H14O8 and a molecular weight of 262.21 g/mol. Its IUPAC name is 4,4,4-triacetyloxybutanoic acid.

Molecular Properties

Compound Name4,4,4-triacetyloxybutanoic acid
PubChem CID87484388
Molecular FormulaC10H14O8
Molecular Weight262.21 g/mol
Exact Mass262.07
IUPAC Name4,4,4-triacetyloxybutanoic acid
SMILESCC(=O)OC(CCC(=O)O)(OC(C)=O)OC(C)=O
InChIInChI=1S/C10H14O8/c1-6(11)16-10(17-7(2)12,18-8(3)13)5-4-9(14)15/h4-5H2,1-3H3,(H,14,15)
InChIKeyPXBMCFAUEPXNDE-UHFFFAOYSA-N
XLogP0.19
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 ≤ 50.19
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

4,5-diacetyloxy-4-(2-carboxyethyl)-5-(3-carboxypropyl)nonanedioic acid
CID 87087675
butanedioic acid;ethaneperoxoic acid
CID 160919533
2-acetyl-2-hydroxypentanedioic acid
CID 88870171
4,4-dihydroxyheptanedioic acid
CID 87892288
4,4-dimethyl-6-oxoheptanoic acid
CID 15559932
4,4,5-trimethylhex-5-enoic acid
CID 86130262
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
acetyl acetate;hexanedioic acid
CID 19911082
4-amino-4-methylpentanoic acid
CID 158438218
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
1,1,2,2,2-pentaacetyloxyethyl acetate
CID 71773968
4,4-dimethylhexanoic acid
CID 12563914

Frequently Asked Questions

What is the IUPAC name of 4,4,4-triacetyloxybutanoic acid?
The IUPAC name of 4,4,4-triacetyloxybutanoic acid (CID 87484388) is 4,4,4-triacetyloxybutanoic acid.
What is the SMILES notation for 4,4,4-triacetyloxybutanoic acid?
The canonical SMILES for 4,4,4-triacetyloxybutanoic acid is CC(=O)OC(CCC(=O)O)(OC(C)=O)OC(C)=O.
What is the InChIKey of 4,4,4-triacetyloxybutanoic acid?
The InChIKey is PXBMCFAUEPXNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O8/c1-6(11)16-10(17-7(2)12,18-8(3)13)5-4-9(14)15/h4-5H2,1-3H3,(H,14,15).
What are the key properties of 4,4,4-triacetyloxybutanoic acid?
4,4,4-triacetyloxybutanoic acid has a molecular weight of 262.21 g/mol, XLogP of 0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-triacetyloxybutanoic acid is sourced from PubChem (CID 87484388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).