1-chloropropan-2-yl ethaneperoxoate

C5H9ClO3 — CID 87996667

IUPAC1-chloropropan-2-yl ethaneperoxoate
SMILESCC(=O)OOC(C)CCl
InChIInChI=1S/C5H9ClO3/c1-4(3-6)8-9-5(2)7/h4H,3H2,1-2H3
InChIKeyDPBBGTHOEHEMGJ-UHFFFAOYSA-N
MW152.58 g/mol
LogP1.11
Rot. Bonds3

About 1-chloropropan-2-yl ethaneperoxoate

1-chloropropan-2-yl ethaneperoxoate (PubChem CID 87996667) has the molecular formula C5H9ClO3 and a molecular weight of 152.58 g/mol. Its IUPAC name is 1-chloropropan-2-yl ethaneperoxoate.

Molecular Properties

Compound Name1-chloropropan-2-yl ethaneperoxoate
PubChem CID87996667
Molecular FormulaC5H9ClO3
Molecular Weight152.58 g/mol
Exact Mass152.02
IUPAC Name1-chloropropan-2-yl ethaneperoxoate
SMILESCC(=O)OOC(C)CCl
InChIInChI=1S/C5H9ClO3/c1-4(3-6)8-9-5(2)7/h4H,3H2,1-2H3
InChIKeyDPBBGTHOEHEMGJ-UHFFFAOYSA-N
XLogP1.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.58
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tetrakis(2-oxopropanoate);bis(propan-2-yl ethaneperoxoate);titanium(4+)
CID 159768300
tris[(2R)-1-chloropropan-2-yl] phosphate
CID 91827061
2,3-bis(acetylperoxy)butanedioic acid
CID 174892371
(2R)-1-chloro-2-[(2R)-1-chloropropan-2-yl]oxypropane
CID 6931072
1-chloropropan-2-yl 2-fluoroacetate
CID 55303373
1-(1,2-dichloroethoxy)ethyl acetate
CID 19766036
1-chloropropan-2-yl bis(3-chloropropyl) phosphate
CID 567512
acetyl ethaneperoxoate;rhodium
CID 175911498
acetyl ethaneperoxoate;propan-2-one
CID 21225532
acetyl ethaneperoxoate;ethane
CID 91004145
1-chlorobut-3-en-2-yl acetate
CID 12671643
dichloromethane;2-methylpropyl acetate
CID 174845885

Frequently Asked Questions

What is the IUPAC name of 1-chloropropan-2-yl ethaneperoxoate?
The IUPAC name of 1-chloropropan-2-yl ethaneperoxoate (CID 87996667) is 1-chloropropan-2-yl ethaneperoxoate.
What is the SMILES notation for 1-chloropropan-2-yl ethaneperoxoate?
The canonical SMILES for 1-chloropropan-2-yl ethaneperoxoate is CC(=O)OOC(C)CCl.
What is the InChIKey of 1-chloropropan-2-yl ethaneperoxoate?
The InChIKey is DPBBGTHOEHEMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO3/c1-4(3-6)8-9-5(2)7/h4H,3H2,1-2H3.
What are the key properties of 1-chloropropan-2-yl ethaneperoxoate?
1-chloropropan-2-yl ethaneperoxoate has a molecular weight of 152.58 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropan-2-yl ethaneperoxoate is sourced from PubChem (CID 87996667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).