[(2S)-2-(hydroxymethyl)butyl] acetate

C7H14O3 — CID 58892806

IUPAC[(2S)-2-(hydroxymethyl)butyl] acetate
SMILESCC[C@@H](CO)COC(C)=O
InChIInChI=1S/C7H14O3/c1-3-7(4-8)5-10-6(2)9/h7-8H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyWTGACPCFCAQMNJ-ZETCQYMHSA-N
MW146.19 g/mol
LogP0.57
Rot. Bonds4

About [(2S)-2-(hydroxymethyl)butyl] acetate

[(2S)-2-(hydroxymethyl)butyl] acetate (PubChem CID 58892806) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)butyl] acetate.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)butyl] acetate
PubChem CID58892806
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name[(2S)-2-(hydroxymethyl)butyl] acetate
SMILESCC[C@@H](CO)COC(C)=O
InChIInChI=1S/C7H14O3/c1-3-7(4-8)5-10-6(2)9/h7-8H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyWTGACPCFCAQMNJ-ZETCQYMHSA-N
XLogP0.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(acetyloxymethyl)-4-hydroxybutanoic acid
CID 87535769
[(2S)-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]propyl] acetate
CID 10932579
[2-(acetyloxymethyl)-3-hydroxypropyl] pentanoate
CID 175693078
[2-(acetyloxymethyl)-4-hydroxybutyl] acetate
CID 10176610
acetic acid;2-ethylhexyl acetate
CID 159619780
6-(hydroxymethyl)octyl acetate
CID 175369480
acetic acid;2-ethylpropane-1,3-diol
CID 22936080
[3-bromo-2-(bromomethyl)propyl] acetate
CID 14664196
2-methylbutyl acetate
CID 90958828
[(2S)-2-bromobutyl] acetate
CID 12597024
copper;2,3-dihydroxypropyl acetate
CID 175414462
methane;2-methylbutyl acetate
CID 160631044

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)butyl] acetate?
The IUPAC name of [(2S)-2-(hydroxymethyl)butyl] acetate (CID 58892806) is [(2S)-2-(hydroxymethyl)butyl] acetate.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)butyl] acetate?
The canonical SMILES for [(2S)-2-(hydroxymethyl)butyl] acetate is CC[C@@H](CO)COC(C)=O.
What is the InChIKey of [(2S)-2-(hydroxymethyl)butyl] acetate?
The InChIKey is WTGACPCFCAQMNJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H14O3/c1-3-7(4-8)5-10-6(2)9/h7-8H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)butyl] acetate?
[(2S)-2-(hydroxymethyl)butyl] acetate has a molecular weight of 146.19 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)butyl] acetate is sourced from PubChem (CID 58892806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).