(2R)-2-(acetyloxymethyl)butanoic acid

C7H12O4 — CID 59001948

IUPAC(2R)-2-(acetyloxymethyl)butanoic acid
SMILESCC[C@H](COC(C)=O)C(=O)O
InChIInChI=1S/C7H12O4/c1-3-6(7(9)10)4-11-5(2)8/h6H,3-4H2,1-2H3,(H,9,10)/t6-/m1/s1
InChIKeySAKPWOOYSVDKCY-ZCFIWIBFSA-N
MW160.17 g/mol
LogP0.66
Rot. Bonds4

About (2R)-2-(acetyloxymethyl)butanoic acid

(2R)-2-(acetyloxymethyl)butanoic acid (PubChem CID 59001948) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (2R)-2-(acetyloxymethyl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(acetyloxymethyl)butanoic acid
PubChem CID59001948
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(2R)-2-(acetyloxymethyl)butanoic acid
SMILESCC[C@H](COC(C)=O)C(=O)O
InChIInChI=1S/C7H12O4/c1-3-6(7(9)10)4-11-5(2)8/h6H,3-4H2,1-2H3,(H,9,10)/t6-/m1/s1
InChIKeySAKPWOOYSVDKCY-ZCFIWIBFSA-N
XLogP0.66
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 ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 87086045
CID 87086045
ethane;2-ethylbutanoic acid
CID 142229949
CID 123134376
CID 123134376
(2S)-3-acetyloxy-2-aminopropanoic acid
CID 88545588
2-methylbutyl acetate
CID 90958828
sodium;ethyl acetate;2-ethylhexanoic acid;hydride
CID 173249720
[(2S)-2-bromobutyl] acetate
CID 12597024
methane;2-methylbutyl acetate
CID 160631044
[(2R)-2-bromobutyl] acetate
CID 91998808
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693
(2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid
CID 71407923
[(2S)-2-(hydroxymethyl)butyl] acetate
CID 58892806

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(acetyloxymethyl)butanoic acid?
The IUPAC name of (2R)-2-(acetyloxymethyl)butanoic acid (CID 59001948) is (2R)-2-(acetyloxymethyl)butanoic acid.
What is the SMILES notation for (2R)-2-(acetyloxymethyl)butanoic acid?
The canonical SMILES for (2R)-2-(acetyloxymethyl)butanoic acid is CC[C@H](COC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-(acetyloxymethyl)butanoic acid?
The InChIKey is SAKPWOOYSVDKCY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-6(7(9)10)4-11-5(2)8/h6H,3-4H2,1-2H3,(H,9,10)/t6-/m1/s1.
What are the key properties of (2R)-2-(acetyloxymethyl)butanoic acid?
(2R)-2-(acetyloxymethyl)butanoic acid has a molecular weight of 160.17 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(acetyloxymethyl)butanoic acid is sourced from PubChem (CID 59001948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).