chloroethane;2-chloroethoxy-(1-hydroxy-1,2,2-tripropoxypropoxy)-oxophosphanium

C16H34Cl2O7P+ — CID 21493302

IUPACchloroethane;2-chloroethoxy-(1-hydroxy-1,2,2-tripropoxypropoxy)-oxophosphanium
SMILESCCCOC(C)(OCCC)C(O)(OCCC)O[P+](=O)OCCCl.CCCl
InChIInChI=1S/C14H29ClO7P.C2H5Cl/c1-5-9-18-13(4,19-10-6-2)14(16,20-11-7-3)22-23(17)21-12-8-15;1-2-3/h16H,5-12H2,1-4H3;2H2,1H3/q+1;
InChIKeySMTYOTOOCAPJOZ-UHFFFAOYSA-N
MW440.32 g/mol
LogP4.80
Rot. Bonds15

About chloroethane;2-chloroethoxy-(1-hydroxy-1,2,2-tripropoxypropoxy)-oxophosphanium

chloroethane;2-chloroethoxy-(1-hydroxy-1,2,2-tripropoxypropoxy)-oxophosphanium (PubChem CID 21493302) has the molecular formula C16H34Cl2O7P+ and a molecular weight of 440.32 g/mol. Its IUPAC name is chloroethane;2-chloroethoxy-(1-hydroxy-1,2,2-tripropoxypropoxy)-oxophosphanium.

Molecular Properties

Compound Namechloroethane;2-chloroethoxy-(1-hydroxy-1,2,2-tripropoxypropoxy)-oxophosphanium
PubChem CID21493302
Molecular FormulaC16H34Cl2O7P+
Molecular Weight440.32 g/mol
Exact Mass439.14
IUPAC Namechloroethane;2-chloroethoxy-(1-hydroxy-1,2,2-tripropoxypropoxy)-oxophosphanium
SMILESCCCOC(C)(OCCC)C(O)(OCCC)O[P+](=O)OCCCl.CCCl
InChIInChI=1S/C14H29ClO7P.C2H5Cl/c1-5-9-18-13(4,19-10-6-2)14(16,20-11-7-3)22-23(17)21-12-8-15;1-2-3/h16H,5-12H2,1-4H3;2H2,1H3/q+1;
InChIKeySMTYOTOOCAPJOZ-UHFFFAOYSA-N
XLogP4.80
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(2-chloroethoxy)-oxophosphanium;chloroethane
CID 88520254
chloroethane;2-chloroethoxy-(1-hydroxypropoxy)-oxophosphanium
CID 21493293
1-(methylamino)-2-propoxypropan-2-ol
CID 88554257
methane;tris(2-methyl-2-propoxypropane)
CID 160767059
1-chloro-3-(chloromethyl)-6,6,6-tripropoxyhexan-3-ol
CID 88830793
(3-ethoxy-3-oxopropoxy)-oxo-propoxyphosphanium
CID 56980086
1-(1,1-dipropoxyethoxy)propane
CID 21433420
bromoethane;2-bromoethoxy-(1,2-diethoxy-1-hydroxyethoxy)-oxophosphanium
CID 21493300
4-methylpentoxy-oxo-propoxyphosphanium
CID 170366726
ethyl 2-hydroxy-2-propoxypropanoate
CID 100919605
1-propoxybut-2-yne-1,1-diol
CID 141179071
2-ethoxypropan-2-yloxy-hydroxy-oxophosphanium
CID 121257772

Frequently Asked Questions

What is the IUPAC name of chloroethane;2-chloroethoxy-(1-hydroxy-1,2,2-tripropoxypropoxy)-oxophosphanium?
The IUPAC name of chloroethane;2-chloroethoxy-(1-hydroxy-1,2,2-tripropoxypropoxy)-oxophosphanium (CID 21493302) is chloroethane;2-chloroethoxy-(1-hydroxy-1,2,2-tripropoxypropoxy)-oxophosphanium.
What is the SMILES notation for chloroethane;2-chloroethoxy-(1-hydroxy-1,2,2-tripropoxypropoxy)-oxophosphanium?
The canonical SMILES for chloroethane;2-chloroethoxy-(1-hydroxy-1,2,2-tripropoxypropoxy)-oxophosphanium is CCCOC(C)(OCCC)C(O)(OCCC)O[P+](=O)OCCCl.CCCl.
What is the InChIKey of chloroethane;2-chloroethoxy-(1-hydroxy-1,2,2-tripropoxypropoxy)-oxophosphanium?
The InChIKey is SMTYOTOOCAPJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29ClO7P.C2H5Cl/c1-5-9-18-13(4,19-10-6-2)14(16,20-11-7-3)22-23(17)21-12-8-15;1-2-3/h16H,5-12H2,1-4H3;2H2,1H3/q+1;.
What are the key properties of chloroethane;2-chloroethoxy-(1-hydroxy-1,2,2-tripropoxypropoxy)-oxophosphanium?
chloroethane;2-chloroethoxy-(1-hydroxy-1,2,2-tripropoxypropoxy)-oxophosphanium has a molecular weight of 440.32 g/mol, XLogP of 4.80, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethane;2-chloroethoxy-(1-hydroxy-1,2,2-tripropoxypropoxy)-oxophosphanium is sourced from PubChem (CID 21493302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).