2-(5,5-dichloropentyl)propane-1,3-diol

C8H16Cl2O2 — CID 18674567

IUPAC2-(5,5-dichloropentyl)propane-1,3-diol
SMILESOCC(CO)CCCCC(Cl)Cl
InChIInChI=1S/C8H16Cl2O2/c9-8(10)4-2-1-3-7(5-11)6-12/h7-8,11-12H,1-6H2
InChIKeyHUNWIMGUTGHXPL-UHFFFAOYSA-N
MW215.12 g/mol
LogP1.95
Rot. Bonds7

About 2-(5,5-dichloropentyl)propane-1,3-diol

2-(5,5-dichloropentyl)propane-1,3-diol (PubChem CID 18674567) has the molecular formula C8H16Cl2O2 and a molecular weight of 215.12 g/mol. Its IUPAC name is 2-(5,5-dichloropentyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(5,5-dichloropentyl)propane-1,3-diol
PubChem CID18674567
Molecular FormulaC8H16Cl2O2
Molecular Weight215.12 g/mol
Exact Mass214.05
IUPAC Name2-(5,5-dichloropentyl)propane-1,3-diol
SMILESOCC(CO)CCCCC(Cl)Cl
InChIInChI=1S/C8H16Cl2O2/c9-8(10)4-2-1-3-7(5-11)6-12/h7-8,11-12H,1-6H2
InChIKeyHUNWIMGUTGHXPL-UHFFFAOYSA-N
XLogP1.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.12
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 83169762
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CID 88631006
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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dichloropentyl)propane-1,3-diol?
The IUPAC name of 2-(5,5-dichloropentyl)propane-1,3-diol (CID 18674567) is 2-(5,5-dichloropentyl)propane-1,3-diol.
What is the SMILES notation for 2-(5,5-dichloropentyl)propane-1,3-diol?
The canonical SMILES for 2-(5,5-dichloropentyl)propane-1,3-diol is OCC(CO)CCCCC(Cl)Cl.
What is the InChIKey of 2-(5,5-dichloropentyl)propane-1,3-diol?
The InChIKey is HUNWIMGUTGHXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl2O2/c9-8(10)4-2-1-3-7(5-11)6-12/h7-8,11-12H,1-6H2.
What are the key properties of 2-(5,5-dichloropentyl)propane-1,3-diol?
2-(5,5-dichloropentyl)propane-1,3-diol has a molecular weight of 215.12 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dichloropentyl)propane-1,3-diol is sourced from PubChem (CID 18674567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).