[(2R)-1-hydroxy-4,4-dimethylpentan-2-yl] acetate

C9H18O3 — CID 11805240

IUPAC[(2R)-1-hydroxy-4,4-dimethylpentan-2-yl] acetate
SMILESCC(=O)O[C@@H](CO)CC(C)(C)C
InChIInChI=1S/C9H18O3/c1-7(11)12-8(6-10)5-9(2,3)4/h8,10H,5-6H2,1-4H3/t8-/m1/s1
InChIKeyIQQJQBKQJYMIEW-MRVPVSSYSA-N
MW174.24 g/mol
LogP1.35
Rot. Bonds3

About [(2R)-1-hydroxy-4,4-dimethylpentan-2-yl] acetate

[(2R)-1-hydroxy-4,4-dimethylpentan-2-yl] acetate (PubChem CID 11805240) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is [(2R)-1-hydroxy-4,4-dimethylpentan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-hydroxy-4,4-dimethylpentan-2-yl] acetate
PubChem CID11805240
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name[(2R)-1-hydroxy-4,4-dimethylpentan-2-yl] acetate
SMILESCC(=O)O[C@@H](CO)CC(C)(C)C
InChIInChI=1S/C9H18O3/c1-7(11)12-8(6-10)5-9(2,3)4/h8,10H,5-6H2,1-4H3/t8-/m1/s1
InChIKeyIQQJQBKQJYMIEW-MRVPVSSYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-hydroxy-4,4-dimethylpentan-2-yl] acetate?
The IUPAC name of [(2R)-1-hydroxy-4,4-dimethylpentan-2-yl] acetate (CID 11805240) is [(2R)-1-hydroxy-4,4-dimethylpentan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-hydroxy-4,4-dimethylpentan-2-yl] acetate?
The canonical SMILES for [(2R)-1-hydroxy-4,4-dimethylpentan-2-yl] acetate is CC(=O)O[C@@H](CO)CC(C)(C)C.
What is the InChIKey of [(2R)-1-hydroxy-4,4-dimethylpentan-2-yl] acetate?
The InChIKey is IQQJQBKQJYMIEW-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H18O3/c1-7(11)12-8(6-10)5-9(2,3)4/h8,10H,5-6H2,1-4H3/t8-/m1/s1.
What are the key properties of [(2R)-1-hydroxy-4,4-dimethylpentan-2-yl] acetate?
[(2R)-1-hydroxy-4,4-dimethylpentan-2-yl] acetate has a molecular weight of 174.24 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-hydroxy-4,4-dimethylpentan-2-yl] acetate is sourced from PubChem (CID 11805240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).