1,2-dihydroxypropan-2-yl acetate

C5H10O4 — CID 19969270

IUPAC1,2-dihydroxypropan-2-yl acetate
SMILESCC(=O)OC(C)(O)CO
InChIInChI=1S/C5H10O4/c1-4(7)9-5(2,8)3-6/h6,8H,3H2,1-2H3
InChIKeyPRTUPVKJVURVRV-UHFFFAOYSA-N
MW134.13 g/mol
LogP-0.75
Rot. Bonds2

About 1,2-dihydroxypropan-2-yl acetate

1,2-dihydroxypropan-2-yl acetate (PubChem CID 19969270) has the molecular formula C5H10O4 and a molecular weight of 134.13 g/mol. Its IUPAC name is 1,2-dihydroxypropan-2-yl acetate.

Molecular Properties

Compound Name1,2-dihydroxypropan-2-yl acetate
PubChem CID19969270
Molecular FormulaC5H10O4
Molecular Weight134.13 g/mol
Exact Mass134.06
IUPAC Name1,2-dihydroxypropan-2-yl acetate
SMILESCC(=O)OC(C)(O)CO
InChIInChI=1S/C5H10O4/c1-4(7)9-5(2,8)3-6/h6,8H,3H2,1-2H3
InChIKeyPRTUPVKJVURVRV-UHFFFAOYSA-N
XLogP-0.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.13
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,2-dihydroxypropan-2-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

Related Compounds

tert-butyl acetate
CID 159704758
(2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate
CID 87642974
ethanol;(3-methyl-2,4-dioxopentan-3-yl) acetate
CID 88995879
1,2-dihydroxypropan-2-yl tetradecanoate
CID 126666152
sodium tert-butyl acetate
CID 22391906
tert-butyl acetate;iron
CID 174907269
(4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane
CID 161391637
1,1,2,2,2-pentaacetyloxyethyl acetate
CID 71773968
(1-amino-2-methylpropan-2-yl) acetate
CID 20827160
1,1-diaminoethyl acetate
CID 87732493
2-(2-acetyloxypropan-2-yloxy)propan-2-yl acetate
CID 142775471
1,2-dihydroxypropan-2-yl 2,3,16-trihydroxyhexadecanoate
CID 175402679

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxypropan-2-yl acetate?
The IUPAC name of 1,2-dihydroxypropan-2-yl acetate (CID 19969270) is 1,2-dihydroxypropan-2-yl acetate.
What is the SMILES notation for 1,2-dihydroxypropan-2-yl acetate?
The canonical SMILES for 1,2-dihydroxypropan-2-yl acetate is CC(=O)OC(C)(O)CO.
What is the InChIKey of 1,2-dihydroxypropan-2-yl acetate?
The InChIKey is PRTUPVKJVURVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4/c1-4(7)9-5(2,8)3-6/h6,8H,3H2,1-2H3.
What are the key properties of 1,2-dihydroxypropan-2-yl acetate?
1,2-dihydroxypropan-2-yl acetate has a molecular weight of 134.13 g/mol, XLogP of -0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxypropan-2-yl acetate is sourced from PubChem (CID 19969270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).