(1-chloro-1-hydroxypropan-2-yl) acetate

C5H9ClO3 — CID 87865269

IUPAC(1-chloro-1-hydroxypropan-2-yl) acetate
SMILESCC(=O)OC(C)C(O)Cl
InChIInChI=1S/C5H9ClO3/c1-3(5(6)8)9-4(2)7/h3,5,8H,1-2H3
InChIKeyXOAOUPNAHGPCPH-UHFFFAOYSA-N
MW152.58 g/mol
LogP0.50
Rot. Bonds2

About (1-chloro-1-hydroxypropan-2-yl) acetate

(1-chloro-1-hydroxypropan-2-yl) acetate (PubChem CID 87865269) has the molecular formula C5H9ClO3 and a molecular weight of 152.58 g/mol. Its IUPAC name is (1-chloro-1-hydroxypropan-2-yl) acetate.

Molecular Properties

Compound Name(1-chloro-1-hydroxypropan-2-yl) acetate
PubChem CID87865269
Molecular FormulaC5H9ClO3
Molecular Weight152.58 g/mol
Exact Mass152.02
IUPAC Name(1-chloro-1-hydroxypropan-2-yl) acetate
SMILESCC(=O)OC(C)C(O)Cl
InChIInChI=1S/C5H9ClO3/c1-3(5(6)8)9-4(2)7/h3,5,8H,1-2H3
InChIKeyXOAOUPNAHGPCPH-UHFFFAOYSA-N
XLogP0.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.58
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
(2-acetyloxy-1,2-dichloroethyl) acetate
CID 536148
3-fluorobutan-2-yl acetate
CID 15210783
3-hydroxybutan-2-yl acetate;3-oxobutan-2-yl acetate
CID 54434658
2-chloropropane;methyl acetate
CID 157293612
[(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate
CID 89020975
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
methyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate
CID 10241996
propan-2-yl acetate;hydrochloride
CID 87336432
(2S)-3-acetyloxy-2-aminobutanoic acid
CID 87141229
3-chlorobutan-2-yl hydrogen carbonate
CID 18667716
1-chloroethyl 2-hydroxypropanoate
CID 151805922

Frequently Asked Questions

What is the IUPAC name of (1-chloro-1-hydroxypropan-2-yl) acetate?
The IUPAC name of (1-chloro-1-hydroxypropan-2-yl) acetate (CID 87865269) is (1-chloro-1-hydroxypropan-2-yl) acetate.
What is the SMILES notation for (1-chloro-1-hydroxypropan-2-yl) acetate?
The canonical SMILES for (1-chloro-1-hydroxypropan-2-yl) acetate is CC(=O)OC(C)C(O)Cl.
What is the InChIKey of (1-chloro-1-hydroxypropan-2-yl) acetate?
The InChIKey is XOAOUPNAHGPCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO3/c1-3(5(6)8)9-4(2)7/h3,5,8H,1-2H3.
What are the key properties of (1-chloro-1-hydroxypropan-2-yl) acetate?
(1-chloro-1-hydroxypropan-2-yl) acetate has a molecular weight of 152.58 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-1-hydroxypropan-2-yl) acetate is sourced from PubChem (CID 87865269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).