chloromethyl propan-2-yl carbonate

C5H9ClO3 — CID 14787051

IUPACchloromethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCCl
InChIInChI=1S/C5H9ClO3/c1-4(2)9-5(7)8-3-6/h4H,3H2,1-2H3
InChIKeyJHYNXXBAHWPABC-UHFFFAOYSA-N
MW152.58 g/mol
LogP1.74
Rot. Bonds2

About chloromethyl propan-2-yl carbonate

chloromethyl propan-2-yl carbonate (PubChem CID 14787051) has the molecular formula C5H9ClO3 and a molecular weight of 152.58 g/mol. Its IUPAC name is chloromethyl propan-2-yl carbonate.

Molecular Properties

Compound Namechloromethyl propan-2-yl carbonate
PubChem CID14787051
Molecular FormulaC5H9ClO3
Molecular Weight152.58 g/mol
Exact Mass152.02
IUPAC Namechloromethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCCl
InChIInChI=1S/C5H9ClO3/c1-4(2)9-5(7)8-3-6/h4H,3H2,1-2H3
InChIKeyJHYNXXBAHWPABC-UHFFFAOYSA-N
XLogP1.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.58
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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?
The IUPAC name of chloromethyl propan-2-yl carbonate (CID 14787051) is chloromethyl propan-2-yl carbonate.
What is the SMILES notation for chloromethyl propan-2-yl carbonate?
The canonical SMILES for chloromethyl propan-2-yl carbonate is CC(C)OC(=O)OCCl.
What is the InChIKey of chloromethyl propan-2-yl carbonate?
The InChIKey is JHYNXXBAHWPABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO3/c1-4(2)9-5(7)8-3-6/h4H,3H2,1-2H3.
What are the key properties of chloromethyl propan-2-yl carbonate?
chloromethyl propan-2-yl carbonate has a molecular weight of 152.58 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl propan-2-yl carbonate is sourced from PubChem (CID 14787051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).