2-chloro-1,1,3-trimethoxypropane

C6H13ClO3 — CID 14143987

IUPAC2-chloro-1,1,3-trimethoxypropane
SMILESCOCC(Cl)C(OC)OC
InChIInChI=1S/C6H13ClO3/c1-8-4-5(7)6(9-2)10-3/h5-6H,4H2,1-3H3
InChIKeyQJTNUJIYBVFVRK-UHFFFAOYSA-N
MW168.62 g/mol
LogP0.86
Rot. Bonds5

About 2-chloro-1,1,3-trimethoxypropane

2-chloro-1,1,3-trimethoxypropane (PubChem CID 14143987) has the molecular formula C6H13ClO3 and a molecular weight of 168.62 g/mol. Its IUPAC name is 2-chloro-1,1,3-trimethoxypropane.

Molecular Properties

Compound Name2-chloro-1,1,3-trimethoxypropane
PubChem CID14143987
Molecular FormulaC6H13ClO3
Molecular Weight168.62 g/mol
Exact Mass168.06
IUPAC Name2-chloro-1,1,3-trimethoxypropane
SMILESCOCC(Cl)C(OC)OC
InChIInChI=1S/C6H13ClO3/c1-8-4-5(7)6(9-2)10-3/h5-6H,4H2,1-3H3
InChIKeyQJTNUJIYBVFVRK-UHFFFAOYSA-N
XLogP0.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.62
LogP ≤ 50.86
H-Bond Donors ≤ 50
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'}

Analyze 2-chloro-1,1,3-trimethoxypropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Chloro-1,1-diethoxyethane
CID 12128
2-Chloro-1,1-dimethoxyethane
CID 60986
2-Chloro-1,1,3-triethoxypropane
CID 95548
1-Chloro-2-ethoxy-2-methoxyethane
CID 548381
2-Chloropropionaldehyde dimethyl acetal
CID 5152854
Propane, 3-chloro-1,1-dimethoxy-
CID 142015
1-(2-Chloroethoxy)-1-ethoxyethane
CID 552117
Acetaldehyde 2-chloroethyl methyl acetal
CID 20520077
(2-Chloroethoxy) (2-chloropropoxy)methane
CID 129804824
1,1-Bis(2-chloroethoxy)propane
CID 86206137
Acetaldehyde 2-chloroethyl propyl acetal
CID 55302393
5-Chloro-2-methyl-1,3-dioxane
CID 539224

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,1,3-trimethoxypropane?
The IUPAC name of 2-chloro-1,1,3-trimethoxypropane (CID 14143987) is 2-chloro-1,1,3-trimethoxypropane.
What is the SMILES notation for 2-chloro-1,1,3-trimethoxypropane?
The canonical SMILES for 2-chloro-1,1,3-trimethoxypropane is COCC(Cl)C(OC)OC.
What is the InChIKey of 2-chloro-1,1,3-trimethoxypropane?
The InChIKey is QJTNUJIYBVFVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClO3/c1-8-4-5(7)6(9-2)10-3/h5-6H,4H2,1-3H3.
What are the key properties of 2-chloro-1,1,3-trimethoxypropane?
2-chloro-1,1,3-trimethoxypropane has a molecular weight of 168.62 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,1,3-trimethoxypropane is sourced from PubChem (CID 14143987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).