3,4,6-triacetyloxyhexanoic acid

C12H18O8 — CID 174604464

IUPAC3,4,6-triacetyloxyhexanoic acid
SMILESCC(=O)OCCC(OC(C)=O)C(CC(=O)O)OC(C)=O
InChIInChI=1S/C12H18O8/c1-7(13)18-5-4-10(19-8(2)14)11(6-12(16)17)20-9(3)15/h10-11H,4-6H2,1-3H3,(H,16,17)
InChIKeyZMDFOSMGTXEBEN-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.28
Rot. Bonds8

About 3,4,6-triacetyloxyhexanoic acid

3,4,6-triacetyloxyhexanoic acid (PubChem CID 174604464) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is 3,4,6-triacetyloxyhexanoic acid.

Molecular Properties

Compound Name3,4,6-triacetyloxyhexanoic acid
PubChem CID174604464
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name3,4,6-triacetyloxyhexanoic acid
SMILESCC(=O)OCCC(OC(C)=O)C(CC(=O)O)OC(C)=O
InChIInChI=1S/C12H18O8/c1-7(13)18-5-4-10(19-8(2)14)11(6-12(16)17)20-9(3)15/h10-11H,4-6H2,1-3H3,(H,16,17)
InChIKeyZMDFOSMGTXEBEN-UHFFFAOYSA-N
XLogP0.28
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.28
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

2-(3-acetyloxypropyl)butanedioic acid
CID 10465956
(3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate
CID 89322566
[(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate
CID 10763085
3,4-diacetyloxy-5-chloro-5-oxopentanoic acid
CID 21416789
(3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid
CID 51050765
[(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate
CID 10814720
[3,4,6-triacetyloxy-6-hydroxy-5-(trifluoromethylsulfonyloxy)hexyl] acetate
CID 90054288
3-acetyloxypent-4-enyl acetate
CID 12815001
[(3R)-3-acetyloxy-4-bromobutyl] acetate
CID 87749415
[(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate
CID 10928450
5-(4-acetyloxybutanoyloxy)-3-hydroxypentanoic acid
CID 20821770
6-acetyloxy-4-methoxyhexanoic acid
CID 175550435

Frequently Asked Questions

What is the IUPAC name of 3,4,6-triacetyloxyhexanoic acid?
The IUPAC name of 3,4,6-triacetyloxyhexanoic acid (CID 174604464) is 3,4,6-triacetyloxyhexanoic acid.
What is the SMILES notation for 3,4,6-triacetyloxyhexanoic acid?
The canonical SMILES for 3,4,6-triacetyloxyhexanoic acid is CC(=O)OCCC(OC(C)=O)C(CC(=O)O)OC(C)=O.
What is the InChIKey of 3,4,6-triacetyloxyhexanoic acid?
The InChIKey is ZMDFOSMGTXEBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8/c1-7(13)18-5-4-10(19-8(2)14)11(6-12(16)17)20-9(3)15/h10-11H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3,4,6-triacetyloxyhexanoic acid?
3,4,6-triacetyloxyhexanoic acid has a molecular weight of 290.27 g/mol, XLogP of 0.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-triacetyloxyhexanoic acid is sourced from PubChem (CID 174604464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).