chloromethyl propyl carbonate

C5H9ClO3 — CID 22595330

IUPACchloromethyl propyl carbonate
SMILESCCCOC(=O)OCCl
InChIInChI=1S/C5H9ClO3/c1-2-3-8-5(7)9-4-6/h2-4H2,1H3
InChIKeyWHIKAFFCTCQLQW-UHFFFAOYSA-N
MW152.58 g/mol
LogP1.75
Rot. Bonds3

About chloromethyl propyl carbonate

chloromethyl propyl carbonate (PubChem CID 22595330) has the molecular formula C5H9ClO3 and a molecular weight of 152.58 g/mol. Its IUPAC name is chloromethyl propyl carbonate.

Molecular Properties

Compound Namechloromethyl propyl carbonate
PubChem CID22595330
Molecular FormulaC5H9ClO3
Molecular Weight152.58 g/mol
Exact Mass152.02
IUPAC Namechloromethyl propyl carbonate
SMILESCCCOC(=O)OCCl
InChIInChI=1S/C5H9ClO3/c1-2-3-8-5(7)9-4-6/h2-4H2,1H3
InChIKeyWHIKAFFCTCQLQW-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.58
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze chloromethyl propyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of chloromethyl propyl carbonate?
The IUPAC name of chloromethyl propyl carbonate (CID 22595330) is chloromethyl propyl carbonate.
What is the SMILES notation for chloromethyl propyl carbonate?
The canonical SMILES for chloromethyl propyl carbonate is CCCOC(=O)OCCl.
What is the InChIKey of chloromethyl propyl carbonate?
The InChIKey is WHIKAFFCTCQLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO3/c1-2-3-8-5(7)9-4-6/h2-4H2,1H3.
What are the key properties of chloromethyl propyl carbonate?
chloromethyl propyl carbonate has a molecular weight of 152.58 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl propyl carbonate is sourced from PubChem (CID 22595330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).