[(2S)-2,3-dihydroxy-3-methylbutyl] acetate

C7H14O4 — CID 14970641

IUPAC[(2S)-2,3-dihydroxy-3-methylbutyl] acetate
SMILESCC(=O)OC[C@H](O)C(C)(C)O
InChIInChI=1S/C7H14O4/c1-5(8)11-4-6(9)7(2,3)10/h6,9-10H,4H2,1-3H3/t6-/m0/s1
InChIKeyQHCCVADCWSKBEG-LURJTMIESA-N
MW162.18 g/mol
LogP-0.32
Rot. Bonds3

About [(2S)-2,3-dihydroxy-3-methylbutyl] acetate

[(2S)-2,3-dihydroxy-3-methylbutyl] acetate (PubChem CID 14970641) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxy-3-methylbutyl] acetate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxy-3-methylbutyl] acetate
PubChem CID14970641
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name[(2S)-2,3-dihydroxy-3-methylbutyl] acetate
SMILESCC(=O)OC[C@H](O)C(C)(C)O
InChIInChI=1S/C7H14O4/c1-5(8)11-4-6(9)7(2,3)10/h6,9-10H,4H2,1-3H3/t6-/m0/s1
InChIKeyQHCCVADCWSKBEG-LURJTMIESA-N
XLogP-0.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 101393718
CID 101393718
(6,7-dihydroxy-3,7-dimethyloctyl) acetate
CID 14733968
[2-(acetyloxymethyl)-4-hydroxy-4-methylpentyl] acetate
CID 122525309
2-hydroxypropyl acetate;mercury
CID 174858394
[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
[2-hydroxy-2-(2,3,3-trimethylbutan-2-yloxy)ethyl] acetate
CID 88961768
(3-fluoro-2-hydroxypropyl) acetate
CID 130125053
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl (2R,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate
CID 125470234
ethyl (2S,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate
CID 125470237
2-methylpropyl acetate;hydrate
CID 86585368

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxy-3-methylbutyl] acetate?
The IUPAC name of [(2S)-2,3-dihydroxy-3-methylbutyl] acetate (CID 14970641) is [(2S)-2,3-dihydroxy-3-methylbutyl] acetate.
What is the SMILES notation for [(2S)-2,3-dihydroxy-3-methylbutyl] acetate?
The canonical SMILES for [(2S)-2,3-dihydroxy-3-methylbutyl] acetate is CC(=O)OC[C@H](O)C(C)(C)O.
What is the InChIKey of [(2S)-2,3-dihydroxy-3-methylbutyl] acetate?
The InChIKey is QHCCVADCWSKBEG-LURJTMIESA-N. The full InChI is InChI=1S/C7H14O4/c1-5(8)11-4-6(9)7(2,3)10/h6,9-10H,4H2,1-3H3/t6-/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxy-3-methylbutyl] acetate?
[(2S)-2,3-dihydroxy-3-methylbutyl] acetate has a molecular weight of 162.18 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxy-3-methylbutyl] acetate is sourced from PubChem (CID 14970641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).