3-acetyloxy-2-butanoyloxy-2-methyl-3-propanoyloxypropanoic acid

C13H20O8 — CID 151981787

IUPAC3-acetyloxy-2-butanoyloxy-2-methyl-3-propanoyloxypropanoic acid
SMILESCCCC(=O)OC(C)(C(=O)O)C(OC(C)=O)OC(=O)CC
InChIInChI=1S/C13H20O8/c1-5-7-10(16)21-13(4,11(17)18)12(19-8(3)14)20-9(15)6-2/h12H,5-7H2,1-4H3,(H,17,18)
InChIKeyUCVHMMLFTOZGIQ-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.02
Rot. Bonds8

About 3-acetyloxy-2-butanoyloxy-2-methyl-3-propanoyloxypropanoic acid

3-acetyloxy-2-butanoyloxy-2-methyl-3-propanoyloxypropanoic acid (PubChem CID 151981787) has the molecular formula C13H20O8 and a molecular weight of 304.30 g/mol. Its IUPAC name is 3-acetyloxy-2-butanoyloxy-2-methyl-3-propanoyloxypropanoic acid.

Molecular Properties

Compound Name3-acetyloxy-2-butanoyloxy-2-methyl-3-propanoyloxypropanoic acid
PubChem CID151981787
Molecular FormulaC13H20O8
Molecular Weight304.30 g/mol
Exact Mass304.12
IUPAC Name3-acetyloxy-2-butanoyloxy-2-methyl-3-propanoyloxypropanoic acid
SMILESCCCC(=O)OC(C)(C(=O)O)C(OC(C)=O)OC(=O)CC
InChIInChI=1S/C13H20O8/c1-5-7-10(16)21-13(4,11(17)18)12(19-8(3)14)20-9(15)6-2/h12H,5-7H2,1-4H3,(H,17,18)
InChIKeyUCVHMMLFTOZGIQ-UHFFFAOYSA-N
XLogP1.02
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.02
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-sulfanylpropan-2-yl butanoate
CID 142081562
1-acetyloxypropyl propanoate
CID 141272286
CID 173079195
CID 173079195
4-butanoyloxy-3,4-dimethylpent-2-enoic acid
CID 54542572
3-propanoyloxybutan-2-yl propanoate
CID 14494224
4,6-dioxononan-5-yl acetate
CID 87584146
CID 174077427
CID 174077427
3-butanoyloxy-2,2-dimethylpropanoic acid
CID 54315493
dibutanoyl butanedioate
CID 88643975
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
propan-2-one;propan-2-yl propanoate
CID 161266557
3-[acetyloxy-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid;butane
CID 88674896

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-butanoyloxy-2-methyl-3-propanoyloxypropanoic acid?
The IUPAC name of 3-acetyloxy-2-butanoyloxy-2-methyl-3-propanoyloxypropanoic acid (CID 151981787) is 3-acetyloxy-2-butanoyloxy-2-methyl-3-propanoyloxypropanoic acid.
What is the SMILES notation for 3-acetyloxy-2-butanoyloxy-2-methyl-3-propanoyloxypropanoic acid?
The canonical SMILES for 3-acetyloxy-2-butanoyloxy-2-methyl-3-propanoyloxypropanoic acid is CCCC(=O)OC(C)(C(=O)O)C(OC(C)=O)OC(=O)CC.
What is the InChIKey of 3-acetyloxy-2-butanoyloxy-2-methyl-3-propanoyloxypropanoic acid?
The InChIKey is UCVHMMLFTOZGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O8/c1-5-7-10(16)21-13(4,11(17)18)12(19-8(3)14)20-9(15)6-2/h12H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 3-acetyloxy-2-butanoyloxy-2-methyl-3-propanoyloxypropanoic acid?
3-acetyloxy-2-butanoyloxy-2-methyl-3-propanoyloxypropanoic acid has a molecular weight of 304.30 g/mol, XLogP of 1.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-butanoyloxy-2-methyl-3-propanoyloxypropanoic acid is sourced from PubChem (CID 151981787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).