2-(chloromethyl)-2-ethylpropane-1,3-diol

C6H13ClO2 — CID 11030025

IUPAC2-(chloromethyl)-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)CCl
InChIInChI=1S/C6H13ClO2/c1-2-6(3-7,4-8)5-9/h8-9H,2-5H2,1H3
InChIKeyNZCWASFCVGLUQM-UHFFFAOYSA-N
MW152.62 g/mol
LogP0.61
Rot. Bonds4

About 2-(chloromethyl)-2-ethylpropane-1,3-diol

2-(chloromethyl)-2-ethylpropane-1,3-diol (PubChem CID 11030025) has the molecular formula C6H13ClO2 and a molecular weight of 152.62 g/mol. Its IUPAC name is 2-(chloromethyl)-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-(chloromethyl)-2-ethylpropane-1,3-diol
PubChem CID11030025
Molecular FormulaC6H13ClO2
Molecular Weight152.62 g/mol
Exact Mass152.06
IUPAC Name2-(chloromethyl)-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)CCl
InChIInChI=1S/C6H13ClO2/c1-2-6(3-7,4-8)5-9/h8-9H,2-5H2,1H3
InChIKeyNZCWASFCVGLUQM-UHFFFAOYSA-N
XLogP0.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.62
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-(chloromethyl)-2-ethylpropane-1,3-diol?
The IUPAC name of 2-(chloromethyl)-2-ethylpropane-1,3-diol (CID 11030025) is 2-(chloromethyl)-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-(chloromethyl)-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-(chloromethyl)-2-ethylpropane-1,3-diol is CCC(CO)(CO)CCl.
What is the InChIKey of 2-(chloromethyl)-2-ethylpropane-1,3-diol?
The InChIKey is NZCWASFCVGLUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClO2/c1-2-6(3-7,4-8)5-9/h8-9H,2-5H2,1H3.
What are the key properties of 2-(chloromethyl)-2-ethylpropane-1,3-diol?
2-(chloromethyl)-2-ethylpropane-1,3-diol has a molecular weight of 152.62 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-ethylpropane-1,3-diol is sourced from PubChem (CID 11030025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).