(1-chloro-3-methoxycarbonyloxypropan-2-yl) methyl carbonate

C7H11ClO6 — CID 139688536

IUPAC(1-chloro-3-methoxycarbonyloxypropan-2-yl) methyl carbonate
SMILESCOC(=O)OCC(CCl)OC(=O)OC
InChIInChI=1S/C7H11ClO6/c1-11-6(9)13-4-5(3-8)14-7(10)12-2/h5H,3-4H2,1-2H3
InChIKeyZBCALHWGFZJASH-UHFFFAOYSA-N
MW226.61 g/mol
LogP1.16
Rot. Bonds4

About (1-chloro-3-methoxycarbonyloxypropan-2-yl) methyl carbonate

(1-chloro-3-methoxycarbonyloxypropan-2-yl) methyl carbonate (PubChem CID 139688536) has the molecular formula C7H11ClO6 and a molecular weight of 226.61 g/mol. Its IUPAC name is (1-chloro-3-methoxycarbonyloxypropan-2-yl) methyl carbonate.

Molecular Properties

Compound Name(1-chloro-3-methoxycarbonyloxypropan-2-yl) methyl carbonate
PubChem CID139688536
Molecular FormulaC7H11ClO6
Molecular Weight226.61 g/mol
Exact Mass226.02
IUPAC Name(1-chloro-3-methoxycarbonyloxypropan-2-yl) methyl carbonate
SMILESCOC(=O)OCC(CCl)OC(=O)OC
InChIInChI=1S/C7H11ClO6/c1-11-6(9)13-4-5(3-8)14-7(10)12-2/h5H,3-4H2,1-2H3
InChIKeyZBCALHWGFZJASH-UHFFFAOYSA-N
XLogP1.16
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.61
LogP ≤ 51.16
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-chloro-3-methoxycarbonyloxypropan-2-yl) methyl carbonate?
The IUPAC name of (1-chloro-3-methoxycarbonyloxypropan-2-yl) methyl carbonate (CID 139688536) is (1-chloro-3-methoxycarbonyloxypropan-2-yl) methyl carbonate.
What is the SMILES notation for (1-chloro-3-methoxycarbonyloxypropan-2-yl) methyl carbonate?
The canonical SMILES for (1-chloro-3-methoxycarbonyloxypropan-2-yl) methyl carbonate is COC(=O)OCC(CCl)OC(=O)OC.
What is the InChIKey of (1-chloro-3-methoxycarbonyloxypropan-2-yl) methyl carbonate?
The InChIKey is ZBCALHWGFZJASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO6/c1-11-6(9)13-4-5(3-8)14-7(10)12-2/h5H,3-4H2,1-2H3.
What are the key properties of (1-chloro-3-methoxycarbonyloxypropan-2-yl) methyl carbonate?
(1-chloro-3-methoxycarbonyloxypropan-2-yl) methyl carbonate has a molecular weight of 226.61 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3-methoxycarbonyloxypropan-2-yl) methyl carbonate is sourced from PubChem (CID 139688536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).