1-chloroethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate

C8H9ClO6 — CID 129129579

IUPAC1-chloroethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
SMILESCc1oc(=O)oc1COC(=O)OC(C)Cl
InChIInChI=1S/C8H9ClO6/c1-4-6(15-8(11)13-4)3-12-7(10)14-5(2)9/h5H,3H2,1-2H3
InChIKeyOETXZWJYVXLJSR-UHFFFAOYSA-N
MW236.61 g/mol
LogP1.78
Rot. Bonds3

About 1-chloroethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate

1-chloroethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate (PubChem CID 129129579) has the molecular formula C8H9ClO6 and a molecular weight of 236.61 g/mol. Its IUPAC name is 1-chloroethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate.

Molecular Properties

Compound Name1-chloroethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
PubChem CID129129579
Molecular FormulaC8H9ClO6
Molecular Weight236.61 g/mol
Exact Mass236.01
IUPAC Name1-chloroethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
SMILESCc1oc(=O)oc1COC(=O)OC(C)Cl
InChIInChI=1S/C8H9ClO6/c1-4-6(15-8(11)13-4)3-12-7(10)14-5(2)9/h5H,3H2,1-2H3
InChIKeyOETXZWJYVXLJSR-UHFFFAOYSA-N
XLogP1.78
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.61
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate?
The IUPAC name of 1-chloroethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate (CID 129129579) is 1-chloroethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate.
What is the SMILES notation for 1-chloroethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate?
The canonical SMILES for 1-chloroethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate is Cc1oc(=O)oc1COC(=O)OC(C)Cl.
What is the InChIKey of 1-chloroethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate?
The InChIKey is OETXZWJYVXLJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO6/c1-4-6(15-8(11)13-4)3-12-7(10)14-5(2)9/h5H,3H2,1-2H3.
What are the key properties of 1-chloroethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate?
1-chloroethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate has a molecular weight of 236.61 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate is sourced from PubChem (CID 129129579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).