1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane

C15H31Cl2O4P — CID 10738337

IUPAC1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane
SMILESCCCCCCOCC(COP(=O)(Cl)Cl)OCCCCCC
InChIInChI=1S/C15H31Cl2O4P/c1-3-5-7-9-11-19-13-15(14-21-22(16,17)18)20-12-10-8-6-4-2/h15H,3-14H2,1-2H3
InChIKeyZXPJGNOYFYHKAK-UHFFFAOYSA-N
MW377.29 g/mol
LogP6.15
Rot. Bonds16

About 1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane

1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane (PubChem CID 10738337) has the molecular formula C15H31Cl2O4P and a molecular weight of 377.29 g/mol. Its IUPAC name is 1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane.

Molecular Properties

Compound Name1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane
PubChem CID10738337
Molecular FormulaC15H31Cl2O4P
Molecular Weight377.29 g/mol
Exact Mass376.13
IUPAC Name1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane
SMILESCCCCCCOCC(COP(=O)(Cl)Cl)OCCCCCC
InChIInChI=1S/C15H31Cl2O4P/c1-3-5-7-9-11-19-13-15(14-21-22(16,17)18)20-12-10-8-6-4-2/h15H,3-14H2,1-2H3
InChIKeyZXPJGNOYFYHKAK-UHFFFAOYSA-N
XLogP6.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.29
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol
CID 159053056
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
13-[2-(13-cyclohexyltridecoxy)-3-dichlorophosphoryloxypropoxy]tridecylcyclohexane
CID 10417538
N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate
CID 174751487
2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate
CID 4124837
2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate
CID 175554203
2-azaniumylethyl 2,3-dihexadecoxypropyl phosphate
CID 172880596
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771

Frequently Asked Questions

What is the IUPAC name of 1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane?
The IUPAC name of 1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane (CID 10738337) is 1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane.
What is the SMILES notation for 1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane?
The canonical SMILES for 1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane is CCCCCCOCC(COP(=O)(Cl)Cl)OCCCCCC.
What is the InChIKey of 1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane?
The InChIKey is ZXPJGNOYFYHKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31Cl2O4P/c1-3-5-7-9-11-19-13-15(14-21-22(16,17)18)20-12-10-8-6-4-2/h15H,3-14H2,1-2H3.
What are the key properties of 1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane?
1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane has a molecular weight of 377.29 g/mol, XLogP of 6.15, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane is sourced from PubChem (CID 10738337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).