2,2-dichloro-1-propoxypropane

C6H12Cl2O — CID 91753628

IUPAC2,2-dichloro-1-propoxypropane
SMILESCCCOCC(C)(Cl)Cl
InChIInChI=1S/C6H12Cl2O/c1-3-4-9-5-6(2,7)8/h3-5H2,1-2H3
InChIKeyBXUMLQQVHWVSBX-UHFFFAOYSA-N
MW171.07 g/mol
LogP2.61
Rot. Bonds4

About 2,2-dichloro-1-propoxypropane

2,2-dichloro-1-propoxypropane (PubChem CID 91753628) has the molecular formula C6H12Cl2O and a molecular weight of 171.07 g/mol. Its IUPAC name is 2,2-dichloro-1-propoxypropane.

Molecular Properties

Compound Name2,2-dichloro-1-propoxypropane
PubChem CID91753628
Molecular FormulaC6H12Cl2O
Molecular Weight171.07 g/mol
Exact Mass170.03
IUPAC Name2,2-dichloro-1-propoxypropane
SMILESCCCOCC(C)(Cl)Cl
InChIInChI=1S/C6H12Cl2O/c1-3-4-9-5-6(2,7)8/h3-5H2,1-2H3
InChIKeyBXUMLQQVHWVSBX-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-propoxypropane?
The IUPAC name of 2,2-dichloro-1-propoxypropane (CID 91753628) is 2,2-dichloro-1-propoxypropane.
What is the SMILES notation for 2,2-dichloro-1-propoxypropane?
The canonical SMILES for 2,2-dichloro-1-propoxypropane is CCCOCC(C)(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-propoxypropane?
The InChIKey is BXUMLQQVHWVSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl2O/c1-3-4-9-5-6(2,7)8/h3-5H2,1-2H3.
What are the key properties of 2,2-dichloro-1-propoxypropane?
2,2-dichloro-1-propoxypropane has a molecular weight of 171.07 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-propoxypropane is sourced from PubChem (CID 91753628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).