chloromethyl carbonochloridate;chloromethyl propan-2-yl carbonate;propan-2-ol

C10H19Cl3O6 — CID 160742921

IUPACchloromethyl carbonochloridate;chloromethyl propan-2-yl carbonate;propan-2-ol
SMILESCC(C)O.CC(C)OC(=O)OCCl.O=C(Cl)OCCl
InChIInChI=1S/C5H9ClO3.C3H8O.C2H2Cl2O2/c1-4(2)9-5(7)8-3-6;1-3(2)4;3-1-6-2(4)5/h4H,3H2,1-2H3;3-4H,1-2H3;1H2
InChIKeyRVVATXUHDBAECT-UHFFFAOYSA-N
MW341.62 g/mol
LogP3.69
Rot. Bonds3

About chloromethyl carbonochloridate;chloromethyl propan-2-yl carbonate;propan-2-ol

chloromethyl carbonochloridate;chloromethyl propan-2-yl carbonate;propan-2-ol (PubChem CID 160742921) has the molecular formula C10H19Cl3O6 and a molecular weight of 341.62 g/mol. Its IUPAC name is chloromethyl carbonochloridate;chloromethyl propan-2-yl carbonate;propan-2-ol.

Molecular Properties

Compound Namechloromethyl carbonochloridate;chloromethyl propan-2-yl carbonate;propan-2-ol
PubChem CID160742921
Molecular FormulaC10H19Cl3O6
Molecular Weight341.62 g/mol
Exact Mass340.02
IUPAC Namechloromethyl carbonochloridate;chloromethyl propan-2-yl carbonate;propan-2-ol
SMILESCC(C)O.CC(C)OC(=O)OCCl.O=C(Cl)OCCl
InChIInChI=1S/C5H9ClO3.C3H8O.C2H2Cl2O2/c1-4(2)9-5(7)8-3-6;1-3(2)4;3-1-6-2(4)5/h4H,3H2,1-2H3;3-4H,1-2H3;1H2
InChIKeyRVVATXUHDBAECT-UHFFFAOYSA-N
XLogP3.69
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.62
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloromethyl carbonochloridate;chloromethyl propan-2-yl carbonate;propan-2-ol?
The IUPAC name of chloromethyl carbonochloridate;chloromethyl propan-2-yl carbonate;propan-2-ol (CID 160742921) is chloromethyl carbonochloridate;chloromethyl propan-2-yl carbonate;propan-2-ol.
What is the SMILES notation for chloromethyl carbonochloridate;chloromethyl propan-2-yl carbonate;propan-2-ol?
The canonical SMILES for chloromethyl carbonochloridate;chloromethyl propan-2-yl carbonate;propan-2-ol is CC(C)O.CC(C)OC(=O)OCCl.O=C(Cl)OCCl.
What is the InChIKey of chloromethyl carbonochloridate;chloromethyl propan-2-yl carbonate;propan-2-ol?
The InChIKey is RVVATXUHDBAECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO3.C3H8O.C2H2Cl2O2/c1-4(2)9-5(7)8-3-6;1-3(2)4;3-1-6-2(4)5/h4H,3H2,1-2H3;3-4H,1-2H3;1H2.
What are the key properties of chloromethyl carbonochloridate;chloromethyl propan-2-yl carbonate;propan-2-ol?
chloromethyl carbonochloridate;chloromethyl propan-2-yl carbonate;propan-2-ol has a molecular weight of 341.62 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl carbonochloridate;chloromethyl propan-2-yl carbonate;propan-2-ol is sourced from PubChem (CID 160742921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).