3,3-dichloropropane-1,1-diol

C3H6Cl2O2 — CID 87509351

IUPAC3,3-dichloropropane-1,1-diol
SMILESOC(O)CC(Cl)Cl
InChIInChI=1S/C3H6Cl2O2/c4-2(5)1-3(6)7/h2-3,6-7H,1H2
InChIKeyQMNVKLMFSFPUIK-UHFFFAOYSA-N
MW144.99 g/mol
LogP0.49
Rot. Bonds2

About 3,3-dichloropropane-1,1-diol

3,3-dichloropropane-1,1-diol (PubChem CID 87509351) has the molecular formula C3H6Cl2O2 and a molecular weight of 144.99 g/mol. Its IUPAC name is 3,3-dichloropropane-1,1-diol.

Molecular Properties

Compound Name3,3-dichloropropane-1,1-diol
PubChem CID87509351
Molecular FormulaC3H6Cl2O2
Molecular Weight144.99 g/mol
Exact Mass143.97
IUPAC Name3,3-dichloropropane-1,1-diol
SMILESOC(O)CC(Cl)Cl
InChIInChI=1S/C3H6Cl2O2/c4-2(5)1-3(6)7/h2-3,6-7H,1H2
InChIKeyQMNVKLMFSFPUIK-UHFFFAOYSA-N
XLogP0.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.99
LogP ≤ 50.49
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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Related Compounds

2,3,6,6-tetrachlorohexane-1,4-diol
CID 57139385
1,4,4-trichlorobutan-1-ol
CID 140995909
dichloro-hydroxy-propan-2-ylphosphanium
CID 88598188
azane;2,2-dichloroethanol
CID 87173184
dichloromethanol;hydrate
CID 90388794
dichloromethanol;titanium
CID 150712352
2-chlorobutane-1,1-diol
CID 22482679
icosakis(2,2-dichloroethanol);methanol
CID 173499766
2,2-dichloroethanol;(dichloromethane)
CID 173081076
alumane;1,2-dichloroethanol
CID 174606739
2-chloro-5-methylhexan-3-ol
CID 116863615
5,5-Dichloro-3-ethylpentan-2-one--lambda~2~-stannane (1/1)
CID 71393770

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloropropane-1,1-diol?
The IUPAC name of 3,3-dichloropropane-1,1-diol (CID 87509351) is 3,3-dichloropropane-1,1-diol.
What is the SMILES notation for 3,3-dichloropropane-1,1-diol?
The canonical SMILES for 3,3-dichloropropane-1,1-diol is OC(O)CC(Cl)Cl.
What is the InChIKey of 3,3-dichloropropane-1,1-diol?
The InChIKey is QMNVKLMFSFPUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6Cl2O2/c4-2(5)1-3(6)7/h2-3,6-7H,1H2.
What are the key properties of 3,3-dichloropropane-1,1-diol?
3,3-dichloropropane-1,1-diol has a molecular weight of 144.99 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloropropane-1,1-diol is sourced from PubChem (CID 87509351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).