1-chloro-1-(1-chloropropoxy)propane

C6H12Cl2O — CID 20501667

IUPAC1-chloro-1-(1-chloropropoxy)propane
SMILESCCC(Cl)OC(Cl)CC
InChIInChI=1S/C6H12Cl2O/c1-3-5(7)9-6(8)4-2/h5-6H,3-4H2,1-2H3
InChIKeyBUMGVOTUJCOFDZ-UHFFFAOYSA-N
MW171.07 g/mol
LogP2.95
Rot. Bonds4

About 1-chloro-1-(1-chloropropoxy)propane

1-chloro-1-(1-chloropropoxy)propane (PubChem CID 20501667) has the molecular formula C6H12Cl2O and a molecular weight of 171.07 g/mol. Its IUPAC name is 1-chloro-1-(1-chloropropoxy)propane.

Molecular Properties

Compound Name1-chloro-1-(1-chloropropoxy)propane
PubChem CID20501667
Molecular FormulaC6H12Cl2O
Molecular Weight171.07 g/mol
Exact Mass170.03
IUPAC Name1-chloro-1-(1-chloropropoxy)propane
SMILESCCC(Cl)OC(Cl)CC
InChIInChI=1S/C6H12Cl2O/c1-3-5(7)9-6(8)4-2/h5-6H,3-4H2,1-2H3
InChIKeyBUMGVOTUJCOFDZ-UHFFFAOYSA-N
XLogP2.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.07
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chloro-1-(1-chloropropoxy)propane 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

1,3-dichloro-1-(1,3-dichlorohexoxy)hexane
CID 56996879
2-(1-chloropropoxy)ethanol
CID 19070492
1-chloro-1-(1-chloro-3-ethylheptoxy)-3-ethylheptane
CID 163418082
1-chloropropyl nitrate
CID 18927537
1-chloropropyl 2,2-dichloroacetate
CID 13030332
O-(1-chloropropyl) carbamothioate
CID 175179302
1-chloropropyl hydrogen sulfate
CID 21327629
azane;2-butan-2-yloxybutane
CID 87187028
1-(1-chloropropoxy)icosane
CID 139652082
tert-butyl-(1-chloropropoxy)-dimethylsilane
CID 23216108
1-chloroethoxy-(1-chloropropoxy)-dihydroxysilane
CID 174674593
1-chloro-1-propan-2-yloxybutane
CID 15801037

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(1-chloropropoxy)propane?
The IUPAC name of 1-chloro-1-(1-chloropropoxy)propane (CID 20501667) is 1-chloro-1-(1-chloropropoxy)propane.
What is the SMILES notation for 1-chloro-1-(1-chloropropoxy)propane?
The canonical SMILES for 1-chloro-1-(1-chloropropoxy)propane is CCC(Cl)OC(Cl)CC.
What is the InChIKey of 1-chloro-1-(1-chloropropoxy)propane?
The InChIKey is BUMGVOTUJCOFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl2O/c1-3-5(7)9-6(8)4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-chloro-1-(1-chloropropoxy)propane?
1-chloro-1-(1-chloropropoxy)propane has a molecular weight of 171.07 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(1-chloropropoxy)propane is sourced from PubChem (CID 20501667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).