1-chloro-2,3-dimethoxypropane

C5H11ClO2 — CID 12653960

IUPAC1-chloro-2,3-dimethoxypropane
SMILESCOCC(CCl)OC
InChIInChI=1S/C5H11ClO2/c1-7-4-5(3-6)8-2/h5H,3-4H2,1-2H3
InChIKeyHIMFSRCPPSYJSR-UHFFFAOYSA-N
MW138.59 g/mol
LogP0.89
Rot. Bonds4

About 1-chloro-2,3-dimethoxypropane

1-chloro-2,3-dimethoxypropane (PubChem CID 12653960) has the molecular formula C5H11ClO2 and a molecular weight of 138.59 g/mol. Its IUPAC name is 1-chloro-2,3-dimethoxypropane.

Molecular Properties

Compound Name1-chloro-2,3-dimethoxypropane
PubChem CID12653960
Molecular FormulaC5H11ClO2
Molecular Weight138.59 g/mol
Exact Mass138.04
IUPAC Name1-chloro-2,3-dimethoxypropane
SMILESCOCC(CCl)OC
InChIInChI=1S/C5H11ClO2/c1-7-4-5(3-6)8-2/h5H,3-4H2,1-2H3
InChIKeyHIMFSRCPPSYJSR-UHFFFAOYSA-N
XLogP0.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.59
LogP ≤ 50.89
H-Bond Donors ≤ 50
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 1-chloro-2,3-dimethoxypropane?
The IUPAC name of 1-chloro-2,3-dimethoxypropane (CID 12653960) is 1-chloro-2,3-dimethoxypropane.
What is the SMILES notation for 1-chloro-2,3-dimethoxypropane?
The canonical SMILES for 1-chloro-2,3-dimethoxypropane is COCC(CCl)OC.
What is the InChIKey of 1-chloro-2,3-dimethoxypropane?
The InChIKey is HIMFSRCPPSYJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO2/c1-7-4-5(3-6)8-2/h5H,3-4H2,1-2H3.
What are the key properties of 1-chloro-2,3-dimethoxypropane?
1-chloro-2,3-dimethoxypropane has a molecular weight of 138.59 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3-dimethoxypropane is sourced from PubChem (CID 12653960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).