3-acetyloxypentanoic acid

C7H12O4 — CID 22152680

IUPAC3-acetyloxypentanoic acid
SMILESCCC(CC(=O)O)OC(C)=O
InChIInChI=1S/C7H12O4/c1-3-6(4-7(9)10)11-5(2)8/h6H,3-4H2,1-2H3,(H,9,10)
InChIKeyGZLMMLCXYUHEDU-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.80
Rot. Bonds4

About 3-acetyloxypentanoic acid

3-acetyloxypentanoic acid (PubChem CID 22152680) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 3-acetyloxypentanoic acid.

Molecular Properties

Compound Name3-acetyloxypentanoic acid
PubChem CID22152680
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name3-acetyloxypentanoic acid
SMILESCCC(CC(=O)O)OC(C)=O
InChIInChI=1S/C7H12O4/c1-3-6(4-7(9)10)11-5(2)8/h6H,3-4H2,1-2H3,(H,9,10)
InChIKeyGZLMMLCXYUHEDU-UHFFFAOYSA-N
XLogP0.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
(3R)-3-acetyloxynonanoic acid
CID 54016264
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131
1-chlorobutan-2-yl acetate
CID 12575174
4-methoxyhexan-2-one;3-methoxypentanoic acid
CID 157200389
3-acetyloxyhept-5-ynoic acid
CID 89041267
(3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid
CID 170989002
(3R,5R)-3,5-diacetyloxyhexacosanoic acid
CID 102203179
1-(methylamino)butan-2-yl acetate
CID 88590803
3-octadecanoyloxypentanoic acid
CID 138205096
3-heptacosanoyloxypentanoic acid
CID 138218123

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxypentanoic acid?
The IUPAC name of 3-acetyloxypentanoic acid (CID 22152680) is 3-acetyloxypentanoic acid.
What is the SMILES notation for 3-acetyloxypentanoic acid?
The canonical SMILES for 3-acetyloxypentanoic acid is CCC(CC(=O)O)OC(C)=O.
What is the InChIKey of 3-acetyloxypentanoic acid?
The InChIKey is GZLMMLCXYUHEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-6(4-7(9)10)11-5(2)8/h6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 3-acetyloxypentanoic acid?
3-acetyloxypentanoic acid has a molecular weight of 160.17 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxypentanoic acid is sourced from PubChem (CID 22152680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).