1,1,1-trihydroxypropan-2-yl acetate

C5H10O5 — CID 141411678

IUPAC1,1,1-trihydroxypropan-2-yl acetate
SMILESCC(=O)OC(C)C(O)(O)O
InChIInChI=1S/C5H10O5/c1-3(5(7,8)9)10-4(2)6/h3,7-9H,1-2H3
InChIKeyUAOGSHBVDBMJEB-UHFFFAOYSA-N
MW150.13 g/mol
LogP-1.43
Rot. Bonds2

About 1,1,1-trihydroxypropan-2-yl acetate

1,1,1-trihydroxypropan-2-yl acetate (PubChem CID 141411678) has the molecular formula C5H10O5 and a molecular weight of 150.13 g/mol. Its IUPAC name is 1,1,1-trihydroxypropan-2-yl acetate.

Molecular Properties

Compound Name1,1,1-trihydroxypropan-2-yl acetate
PubChem CID141411678
Molecular FormulaC5H10O5
Molecular Weight150.13 g/mol
Exact Mass150.05
IUPAC Name1,1,1-trihydroxypropan-2-yl acetate
SMILESCC(=O)OC(C)C(O)(O)O
InChIInChI=1S/C5H10O5/c1-3(5(7,8)9)10-4(2)6/h3,7-9H,1-2H3
InChIKeyUAOGSHBVDBMJEB-UHFFFAOYSA-N
XLogP-1.43
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trihydroxypropan-2-yl 2,3-dimethylbut-2-enoate
CID 140971876
[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate
CID 134934783
3,3-dimethylpentan-2-yl acetate
CID 55253134
propan-2-yl acetate;hydrochloride
CID 87336432
(3-acetyloxy-2-methylbutan-2-yl) 2-methylprop-2-enoate
CID 21403547
1-[2-hydroxypropan-2-yl(methyl)amino]ethyl acetate
CID 138480036
(3-ethoxy-3-methoxypentan-2-yl) acetate
CID 157372291
1-(2-acetyloxypropylselanyl)propan-2-yl acetate
CID 132988773
propane;propan-2-yl acetate
CID 23325886
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
(2S)-2-acetyloxypropanoic acid
CID 6326324

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trihydroxypropan-2-yl acetate?
The IUPAC name of 1,1,1-trihydroxypropan-2-yl acetate (CID 141411678) is 1,1,1-trihydroxypropan-2-yl acetate.
What is the SMILES notation for 1,1,1-trihydroxypropan-2-yl acetate?
The canonical SMILES for 1,1,1-trihydroxypropan-2-yl acetate is CC(=O)OC(C)C(O)(O)O.
What is the InChIKey of 1,1,1-trihydroxypropan-2-yl acetate?
The InChIKey is UAOGSHBVDBMJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O5/c1-3(5(7,8)9)10-4(2)6/h3,7-9H,1-2H3.
What are the key properties of 1,1,1-trihydroxypropan-2-yl acetate?
1,1,1-trihydroxypropan-2-yl acetate has a molecular weight of 150.13 g/mol, XLogP of -1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trihydroxypropan-2-yl acetate is sourced from PubChem (CID 141411678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).