(2-chloro-2-oxoethyl) ethyl carbonate

C5H7ClO4 — CID 90058161

IUPAC(2-chloro-2-oxoethyl) ethyl carbonate
SMILESCCOC(=O)OCC(=O)Cl
InChIInChI=1S/C5H7ClO4/c1-2-9-5(8)10-3-4(6)7/h2-3H2,1H3
InChIKeyWNXDLRPXISYJMZ-UHFFFAOYSA-N
MW166.56 g/mol
LogP0.92
Rot. Bonds3

About (2-chloro-2-oxoethyl) ethyl carbonate

(2-chloro-2-oxoethyl) ethyl carbonate (PubChem CID 90058161) has the molecular formula C5H7ClO4 and a molecular weight of 166.56 g/mol. Its IUPAC name is (2-chloro-2-oxoethyl) ethyl carbonate.

Molecular Properties

Compound Name(2-chloro-2-oxoethyl) ethyl carbonate
PubChem CID90058161
Molecular FormulaC5H7ClO4
Molecular Weight166.56 g/mol
Exact Mass166.00
IUPAC Name(2-chloro-2-oxoethyl) ethyl carbonate
SMILESCCOC(=O)OCC(=O)Cl
InChIInChI=1S/C5H7ClO4/c1-2-9-5(8)10-3-4(6)7/h2-3H2,1H3
InChIKeyWNXDLRPXISYJMZ-UHFFFAOYSA-N
XLogP0.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.56
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 175796855
CID 175796855
magnesium;diethyl carbonate;hydride
CID 173249173
acetylene;diethyl carbonate
CID 87073597
2-(ethoxycarbonyloxymethyl)prop-2-enyl ethyl carbonate
CID 10922384
diethyl carbonate;ethane-1,2-diol
CID 19764063
diethyl carbonate;N,N-dimethylmethanamine
CID 88502244
diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate
CID 87546918
ethoxycarbonyloxymethoxymethyl ethyl carbonate
CID 142756637
[(E)-4-ethoxycarbonyloxy-2-methylbut-2-enyl] ethyl carbonate
CID 101011566
carbonic acid;diethyl carbonate;ethyl acetate
CID 174801545
4-chlorobutyl ethyl carbonate
CID 103970561
2,3-dihydroxypropyl ethyl carbonate
CID 87609123

Frequently Asked Questions

What is the IUPAC name of (2-chloro-2-oxoethyl) ethyl carbonate?
The IUPAC name of (2-chloro-2-oxoethyl) ethyl carbonate (CID 90058161) is (2-chloro-2-oxoethyl) ethyl carbonate.
What is the SMILES notation for (2-chloro-2-oxoethyl) ethyl carbonate?
The canonical SMILES for (2-chloro-2-oxoethyl) ethyl carbonate is CCOC(=O)OCC(=O)Cl.
What is the InChIKey of (2-chloro-2-oxoethyl) ethyl carbonate?
The InChIKey is WNXDLRPXISYJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO4/c1-2-9-5(8)10-3-4(6)7/h2-3H2,1H3.
What are the key properties of (2-chloro-2-oxoethyl) ethyl carbonate?
(2-chloro-2-oxoethyl) ethyl carbonate has a molecular weight of 166.56 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-2-oxoethyl) ethyl carbonate is sourced from PubChem (CID 90058161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).