2-chloro-1,1-dimethoxypropane

C5H11ClO2 — CID 5152854

IUPAC2-chloro-1,1-dimethoxypropane
SMILESCOC(OC)C(C)Cl
InChIInChI=1S/C5H11ClO2/c1-4(6)5(7-2)8-3/h4-5H,1-3H3
InChIKeyUSYKAPHTJDDRLV-UHFFFAOYSA-N
MW138.59 g/mol
LogP1.23
Rot. Bonds3

About 2-chloro-1,1-dimethoxypropane

2-chloro-1,1-dimethoxypropane (PubChem CID 5152854) has the molecular formula C5H11ClO2 and a molecular weight of 138.59 g/mol. Its IUPAC name is 2-chloro-1,1-dimethoxypropane.

Molecular Properties

Compound Name2-chloro-1,1-dimethoxypropane
PubChem CID5152854
Molecular FormulaC5H11ClO2
Molecular Weight138.59 g/mol
Exact Mass138.04
IUPAC Name2-chloro-1,1-dimethoxypropane
SMILESCOC(OC)C(C)Cl
InChIInChI=1S/C5H11ClO2/c1-4(6)5(7-2)8-3/h4-5H,1-3H3
InChIKeyUSYKAPHTJDDRLV-UHFFFAOYSA-N
XLogP1.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.59
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-1,1-dimethoxypropane?
The IUPAC name of 2-chloro-1,1-dimethoxypropane (CID 5152854) is 2-chloro-1,1-dimethoxypropane.
What is the SMILES notation for 2-chloro-1,1-dimethoxypropane?
The canonical SMILES for 2-chloro-1,1-dimethoxypropane is COC(OC)C(C)Cl.
What is the InChIKey of 2-chloro-1,1-dimethoxypropane?
The InChIKey is USYKAPHTJDDRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO2/c1-4(6)5(7-2)8-3/h4-5H,1-3H3.
What are the key properties of 2-chloro-1,1-dimethoxypropane?
2-chloro-1,1-dimethoxypropane has a molecular weight of 138.59 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,1-dimethoxypropane is sourced from PubChem (CID 5152854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).