4-acetyloxypentanoic acid

C7H12O4 — CID 14737198

IUPAC4-acetyloxypentanoic acid
SMILESCC(=O)OC(C)CCC(=O)O
InChIInChI=1S/C7H12O4/c1-5(11-6(2)8)3-4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyCQUPCBWFLJKXCD-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.80
Rot. Bonds4

About 4-acetyloxypentanoic acid

4-acetyloxypentanoic acid (PubChem CID 14737198) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 4-acetyloxypentanoic acid.

Molecular Properties

Compound Name4-acetyloxypentanoic acid
PubChem CID14737198
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name4-acetyloxypentanoic acid
SMILESCC(=O)OC(C)CCC(=O)O
InChIInChI=1S/C7H12O4/c1-5(11-6(2)8)3-4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyCQUPCBWFLJKXCD-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

(5R)-5-acetyloxyhexanoic acid
CID 87649956
7-acetyloxyoctanoic acid
CID 14119881
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
(2R)-2-acetyloxypentanedioic acid
CID 150835341
4-prop-2-enoyloxypentanoic acid
CID 87568780
azane;pentan-2-yl acetate
CID 174372937
[(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate
CID 11769646
(4S)-4-acetyloxyheptanoic acid
CID 166058872
hexan-2-yl acetate;methane
CID 159910641
6-hydroxyhexan-2-yl acetate
CID 15812148
1-methoxypropan-2-yl acetate;pentanoic acid
CID 175986355
pentacosan-2-yl acetate
CID 173416941

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxypentanoic acid?
The IUPAC name of 4-acetyloxypentanoic acid (CID 14737198) is 4-acetyloxypentanoic acid.
What is the SMILES notation for 4-acetyloxypentanoic acid?
The canonical SMILES for 4-acetyloxypentanoic acid is CC(=O)OC(C)CCC(=O)O.
What is the InChIKey of 4-acetyloxypentanoic acid?
The InChIKey is CQUPCBWFLJKXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-5(11-6(2)8)3-4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 4-acetyloxypentanoic acid?
4-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 4-acetyloxypentanoic acid is sourced from PubChem (CID 14737198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).