4-chloro-2-ethenyl-2-(hydroxymethyl)oxolan-3-ol

C7H11ClO3 — CID 141475635

IUPAC4-chloro-2-ethenyl-2-(hydroxymethyl)oxolan-3-ol
SMILESC=CC1(CO)OCC(Cl)C1O
InChIInChI=1S/C7H11ClO3/c1-2-7(4-9)6(10)5(8)3-11-7/h2,5-6,9-10H,1,3-4H2
InChIKeyDMXQTJZTRAOBIN-UHFFFAOYSA-N
MW178.61 g/mol
LogP-0.10
Rot. Bonds2

About 4-chloro-2-ethenyl-2-(hydroxymethyl)oxolan-3-ol

4-chloro-2-ethenyl-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 141475635) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is 4-chloro-2-ethenyl-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name4-chloro-2-ethenyl-2-(hydroxymethyl)oxolan-3-ol
PubChem CID141475635
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Name4-chloro-2-ethenyl-2-(hydroxymethyl)oxolan-3-ol
SMILESC=CC1(CO)OCC(Cl)C1O
InChIInChI=1S/C7H11ClO3/c1-2-7(4-9)6(10)5(8)3-11-7/h2,5-6,9-10H,1,3-4H2
InChIKeyDMXQTJZTRAOBIN-UHFFFAOYSA-N
XLogP-0.10
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethenyl-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of 4-chloro-2-ethenyl-2-(hydroxymethyl)oxolan-3-ol (CID 141475635) is 4-chloro-2-ethenyl-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for 4-chloro-2-ethenyl-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for 4-chloro-2-ethenyl-2-(hydroxymethyl)oxolan-3-ol is C=CC1(CO)OCC(Cl)C1O.
What is the InChIKey of 4-chloro-2-ethenyl-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is DMXQTJZTRAOBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-2-7(4-9)6(10)5(8)3-11-7/h2,5-6,9-10H,1,3-4H2.
What are the key properties of 4-chloro-2-ethenyl-2-(hydroxymethyl)oxolan-3-ol?
4-chloro-2-ethenyl-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 178.61 g/mol, XLogP of -0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethenyl-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 141475635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).