2-chloro-3,3-dimethoxypropan-1-ol

C5H11ClO3 — CID 119096370

IUPAC2-chloro-3,3-dimethoxypropan-1-ol
SMILESCOC(OC)C(Cl)CO
InChIInChI=1S/C5H11ClO3/c1-8-5(9-2)4(6)3-7/h4-5,7H,3H2,1-2H3
InChIKeyISXODVGNZQSONI-UHFFFAOYSA-N
MW154.59 g/mol
LogP0.20
Rot. Bonds4

About 2-chloro-3,3-dimethoxypropan-1-ol

2-chloro-3,3-dimethoxypropan-1-ol (PubChem CID 119096370) has the molecular formula C5H11ClO3 and a molecular weight of 154.59 g/mol. Its IUPAC name is 2-chloro-3,3-dimethoxypropan-1-ol.

Molecular Properties

Compound Name2-chloro-3,3-dimethoxypropan-1-ol
PubChem CID119096370
Molecular FormulaC5H11ClO3
Molecular Weight154.59 g/mol
Exact Mass154.04
IUPAC Name2-chloro-3,3-dimethoxypropan-1-ol
SMILESCOC(OC)C(Cl)CO
InChIInChI=1S/C5H11ClO3/c1-8-5(9-2)4(6)3-7/h4-5,7H,3H2,1-2H3
InChIKeyISXODVGNZQSONI-UHFFFAOYSA-N
XLogP0.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.59
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,3-dimethoxypropan-1-ol?
The IUPAC name of 2-chloro-3,3-dimethoxypropan-1-ol (CID 119096370) is 2-chloro-3,3-dimethoxypropan-1-ol.
What is the SMILES notation for 2-chloro-3,3-dimethoxypropan-1-ol?
The canonical SMILES for 2-chloro-3,3-dimethoxypropan-1-ol is COC(OC)C(Cl)CO.
What is the InChIKey of 2-chloro-3,3-dimethoxypropan-1-ol?
The InChIKey is ISXODVGNZQSONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO3/c1-8-5(9-2)4(6)3-7/h4-5,7H,3H2,1-2H3.
What are the key properties of 2-chloro-3,3-dimethoxypropan-1-ol?
2-chloro-3,3-dimethoxypropan-1-ol has a molecular weight of 154.59 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,3-dimethoxypropan-1-ol is sourced from PubChem (CID 119096370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).