(dichloromethane);2,2-dichloropropane-1,3-diol

C50H100Cl96O2 — CID 173248900

IUPAC(dichloromethane);2,2-dichloropropane-1,3-diol
SMILESClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.OCC(Cl)(Cl)CO
InChIInChI=1S/C3H6Cl2O2.47CH2Cl2/c4-3(5,1-6)2-7;47*2-1-3/h6-7H,1-2H2;47*1H2
InChIKeyOVICGJYSRZGOAU-UHFFFAOYSA-N
MW4136.84 g/mol
LogP66.96
Rot. Bonds2

About (dichloromethane);2,2-dichloropropane-1,3-diol

(dichloromethane);2,2-dichloropropane-1,3-diol (PubChem CID 173248900) has the molecular formula C50H100Cl96O2 and a molecular weight of 4136.84 g/mol. Its IUPAC name is (dichloromethane);2,2-dichloropropane-1,3-diol.

Molecular Properties

Compound Name(dichloromethane);2,2-dichloropropane-1,3-diol
PubChem CID173248900
Molecular FormulaC50H100Cl96O2
Molecular Weight4136.84 g/mol
Exact Mass4089.78
IUPAC Name(dichloromethane);2,2-dichloropropane-1,3-diol
SMILESClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.OCC(Cl)(Cl)CO
InChIInChI=1S/C3H6Cl2O2.47CH2Cl2/c4-3(5,1-6)2-7;47*2-1-3/h6-7H,1-2H2;47*1H2
InChIKeyOVICGJYSRZGOAU-UHFFFAOYSA-N
XLogP66.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms148
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004136.84
LogP ≤ 566.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 173053868
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CID 8259
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CID 172996538
(dichloromethane);2,2,3,3-tetrachloropropan-1-ol
CID 173499864
azane;2,2,2-trichloroethanol
CID 87325391
1,1-dichloroethane-1,2-diol
CID 18924118
2,3-dichloro-2-fluoropropan-1-ol
CID 55300893
2-amino-2,2-dichloroethanol;hydrochloride
CID 173208337
(dichloromethane);ethanol
CID 173133472
1,1,2-trichloroethanol
CID 14671512
1,1,2-trichloroethanol
CID 176909401
dichloromethane;ethanol;propane
CID 91081470

Frequently Asked Questions

What is the IUPAC name of (dichloromethane);2,2-dichloropropane-1,3-diol?
The IUPAC name of (dichloromethane);2,2-dichloropropane-1,3-diol (CID 173248900) is (dichloromethane);2,2-dichloropropane-1,3-diol.
What is the SMILES notation for (dichloromethane);2,2-dichloropropane-1,3-diol?
The canonical SMILES for (dichloromethane);2,2-dichloropropane-1,3-diol is ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.OCC(Cl)(Cl)CO.
What is the InChIKey of (dichloromethane);2,2-dichloropropane-1,3-diol?
The InChIKey is OVICGJYSRZGOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6Cl2O2.47CH2Cl2/c4-3(5,1-6)2-7;47*2-1-3/h6-7H,1-2H2;47*1H2.
What are the key properties of (dichloromethane);2,2-dichloropropane-1,3-diol?
(dichloromethane);2,2-dichloropropane-1,3-diol has a molecular weight of 4136.84 g/mol, XLogP of 66.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (dichloromethane);2,2-dichloropropane-1,3-diol is sourced from PubChem (CID 173248900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).