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

C8H17ClO4 — CID 142952543

IUPACchloromethyl propan-2-yl carbonate;propan-2-ol
SMILESCC(C)O.CC(C)OC(=O)OCCl
InChIInChI=1S/C5H9ClO3.C3H8O/c1-4(2)9-5(7)8-3-6;1-3(2)4/h4H,3H2,1-2H3;3-4H,1-2H3
InChIKeyXUVQSWLBYRZRLA-UHFFFAOYSA-N
MW212.67 g/mol
LogP2.13
Rot. Bonds2

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

chloromethyl propan-2-yl carbonate;propan-2-ol (PubChem CID 142952543) has the molecular formula C8H17ClO4 and a molecular weight of 212.67 g/mol. Its IUPAC name is chloromethyl propan-2-yl carbonate;propan-2-ol.

Molecular Properties

Compound Namechloromethyl propan-2-yl carbonate;propan-2-ol
PubChem CID142952543
Molecular FormulaC8H17ClO4
Molecular Weight212.67 g/mol
Exact Mass212.08
IUPAC Namechloromethyl propan-2-yl carbonate;propan-2-ol
SMILESCC(C)O.CC(C)OC(=O)OCCl
InChIInChI=1S/C5H9ClO3.C3H8O/c1-4(2)9-5(7)8-3-6;1-3(2)4/h4H,3H2,1-2H3;3-4H,1-2H3
InChIKeyXUVQSWLBYRZRLA-UHFFFAOYSA-N
XLogP2.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.67
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 chloromethyl propan-2-yl carbonate;propan-2-ol?
The IUPAC name of chloromethyl propan-2-yl carbonate;propan-2-ol (CID 142952543) is chloromethyl propan-2-yl carbonate;propan-2-ol.
What is the SMILES notation for chloromethyl propan-2-yl carbonate;propan-2-ol?
The canonical SMILES for chloromethyl propan-2-yl carbonate;propan-2-ol is CC(C)O.CC(C)OC(=O)OCCl.
What is the InChIKey of chloromethyl propan-2-yl carbonate;propan-2-ol?
The InChIKey is XUVQSWLBYRZRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO3.C3H8O/c1-4(2)9-5(7)8-3-6;1-3(2)4/h4H,3H2,1-2H3;3-4H,1-2H3.
What are the key properties of chloromethyl propan-2-yl carbonate;propan-2-ol?
chloromethyl propan-2-yl carbonate;propan-2-ol has a molecular weight of 212.67 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl propan-2-yl carbonate;propan-2-ol is sourced from PubChem (CID 142952543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).