[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] acetate

C8H12O4 — CID 11829913

IUPAC[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)OCC1(C)C
InChIInChI=1S/C8H12O4/c1-5(9)12-6-7(10)11-4-8(6,2)3/h6H,4H2,1-3H3/t6-/m1/s1
InChIKeySREJAFLAMHECEQ-ZCFIWIBFSA-N
MW172.18 g/mol
LogP0.50
Rot. Bonds1

About [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] acetate

[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] acetate (PubChem CID 11829913) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] acetate
PubChem CID11829913
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)OCC1(C)C
InChIInChI=1S/C8H12O4/c1-5(9)12-6-7(10)11-4-8(6,2)3/h6H,4H2,1-3H3/t6-/m1/s1
InChIKeySREJAFLAMHECEQ-ZCFIWIBFSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] acetate?
The IUPAC name of [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] acetate (CID 11829913) is [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] acetate.
What is the SMILES notation for [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] acetate?
The canonical SMILES for [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] acetate is CC(=O)O[C@@H]1C(=O)OCC1(C)C.
What is the InChIKey of [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] acetate?
The InChIKey is SREJAFLAMHECEQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(9)12-6-7(10)11-4-8(6,2)3/h6H,4H2,1-3H3/t6-/m1/s1.
What are the key properties of [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] acetate?
[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] acetate has a molecular weight of 172.18 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] acetate is sourced from PubChem (CID 11829913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).