1,5-dichloropentane-3,3-diol

C5H10Cl2O2 — CID 139889710

IUPAC1,5-dichloropentane-3,3-diol
SMILESOC(O)(CCCl)CCCl
InChIInChI=1S/C5H10Cl2O2/c6-3-1-5(8,9)2-4-7/h8-9H,1-4H2
InChIKeyLOODCDFHSHFRMU-UHFFFAOYSA-N
MW173.04 g/mol
LogP0.93
Rot. Bonds4

About 1,5-dichloropentane-3,3-diol

1,5-dichloropentane-3,3-diol (PubChem CID 139889710) has the molecular formula C5H10Cl2O2 and a molecular weight of 173.04 g/mol. Its IUPAC name is 1,5-dichloropentane-3,3-diol.

Molecular Properties

Compound Name1,5-dichloropentane-3,3-diol
PubChem CID139889710
Molecular FormulaC5H10Cl2O2
Molecular Weight173.04 g/mol
Exact Mass172.01
IUPAC Name1,5-dichloropentane-3,3-diol
SMILESOC(O)(CCCl)CCCl
InChIInChI=1S/C5H10Cl2O2/c6-3-1-5(8,9)2-4-7/h8-9H,1-4H2
InChIKeyLOODCDFHSHFRMU-UHFFFAOYSA-N
XLogP0.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.04
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dichloropentane-3,3-diol?
The IUPAC name of 1,5-dichloropentane-3,3-diol (CID 139889710) is 1,5-dichloropentane-3,3-diol.
What is the SMILES notation for 1,5-dichloropentane-3,3-diol?
The canonical SMILES for 1,5-dichloropentane-3,3-diol is OC(O)(CCCl)CCCl.
What is the InChIKey of 1,5-dichloropentane-3,3-diol?
The InChIKey is LOODCDFHSHFRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Cl2O2/c6-3-1-5(8,9)2-4-7/h8-9H,1-4H2.
What are the key properties of 1,5-dichloropentane-3,3-diol?
1,5-dichloropentane-3,3-diol has a molecular weight of 173.04 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloropentane-3,3-diol is sourced from PubChem (CID 139889710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).