1-chloroethyl prop-2-enyl carbonate

C6H9ClO3 — CID 14026952

IUPAC1-chloroethyl prop-2-enyl carbonate
SMILESC=CCOC(=O)OC(C)Cl
InChIInChI=1S/C6H9ClO3/c1-3-4-9-6(8)10-5(2)7/h3,5H,1,4H2,2H3
InChIKeyITKWWPHKXAQJKZ-UHFFFAOYSA-N
MW164.59 g/mol
LogP1.91
Rot. Bonds3

About 1-chloroethyl prop-2-enyl carbonate

1-chloroethyl prop-2-enyl carbonate (PubChem CID 14026952) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is 1-chloroethyl prop-2-enyl carbonate.

Molecular Properties

Compound Name1-chloroethyl prop-2-enyl carbonate
PubChem CID14026952
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Name1-chloroethyl prop-2-enyl carbonate
SMILESC=CCOC(=O)OC(C)Cl
InChIInChI=1S/C6H9ClO3/c1-3-4-9-6(8)10-5(2)7/h3,5H,1,4H2,2H3
InChIKeyITKWWPHKXAQJKZ-UHFFFAOYSA-N
XLogP1.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl prop-2-enyl carbonate?
The IUPAC name of 1-chloroethyl prop-2-enyl carbonate (CID 14026952) is 1-chloroethyl prop-2-enyl carbonate.
What is the SMILES notation for 1-chloroethyl prop-2-enyl carbonate?
The canonical SMILES for 1-chloroethyl prop-2-enyl carbonate is C=CCOC(=O)OC(C)Cl.
What is the InChIKey of 1-chloroethyl prop-2-enyl carbonate?
The InChIKey is ITKWWPHKXAQJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3/c1-3-4-9-6(8)10-5(2)7/h3,5H,1,4H2,2H3.
What are the key properties of 1-chloroethyl prop-2-enyl carbonate?
1-chloroethyl prop-2-enyl carbonate has a molecular weight of 164.59 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl prop-2-enyl carbonate is sourced from PubChem (CID 14026952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).