[(2R,4S)-4-hydroxypentan-2-yl] acetate

C7H14O3 — CID 12014618

IUPAC[(2R,4S)-4-hydroxypentan-2-yl] acetate
SMILESCC(=O)O[C@H](C)C[C@H](C)O
InChIInChI=1S/C7H14O3/c1-5(8)4-6(2)10-7(3)9/h5-6,8H,4H2,1-3H3/t5-,6+/m0/s1
InChIKeyUMBDTWNKYGGCFE-NTSWFWBYSA-N
MW146.19 g/mol
LogP0.71
Rot. Bonds3

About [(2R,4S)-4-hydroxypentan-2-yl] acetate

[(2R,4S)-4-hydroxypentan-2-yl] acetate (PubChem CID 12014618) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is [(2R,4S)-4-hydroxypentan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4S)-4-hydroxypentan-2-yl] acetate
PubChem CID12014618
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name[(2R,4S)-4-hydroxypentan-2-yl] acetate
SMILESCC(=O)O[C@H](C)C[C@H](C)O
InChIInChI=1S/C7H14O3/c1-5(8)4-6(2)10-7(3)9/h5-6,8H,4H2,1-3H3/t5-,6+/m0/s1
InChIKeyUMBDTWNKYGGCFE-NTSWFWBYSA-N
XLogP0.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-hydroxypentan-2-yl] acetate?
The IUPAC name of [(2R,4S)-4-hydroxypentan-2-yl] acetate (CID 12014618) is [(2R,4S)-4-hydroxypentan-2-yl] acetate.
What is the SMILES notation for [(2R,4S)-4-hydroxypentan-2-yl] acetate?
The canonical SMILES for [(2R,4S)-4-hydroxypentan-2-yl] acetate is CC(=O)O[C@H](C)C[C@H](C)O.
What is the InChIKey of [(2R,4S)-4-hydroxypentan-2-yl] acetate?
The InChIKey is UMBDTWNKYGGCFE-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H14O3/c1-5(8)4-6(2)10-7(3)9/h5-6,8H,4H2,1-3H3/t5-,6+/m0/s1.
What are the key properties of [(2R,4S)-4-hydroxypentan-2-yl] acetate?
[(2R,4S)-4-hydroxypentan-2-yl] acetate has a molecular weight of 146.19 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-hydroxypentan-2-yl] acetate is sourced from PubChem (CID 12014618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).