13-[2-(13-cyclohexyltridecoxy)-3-dichlorophosphoryloxypropoxy]tridecylcyclohexane

C41H79Cl2O4P — CID 10417538

IUPAC13-[2-(13-cyclohexyltridecoxy)-3-dichlorophosphoryloxypropoxy]tridecylcyclohexane
SMILESO=P(Cl)(Cl)OCC(COCCCCCCCCCCCCCC1CCCCC1)OCCCCCCCCCCCCCC1CCCCC1
InChIInChI=1S/C41H79Cl2O4P/c42-48(43,44)47-38-41(46-36-28-18-14-10-6-2-4-8-12-16-22-30-40-33-25-20-26-34-40)37-45-35-27-17-13-9-5-1-3-7-11-15-21-29-39-31-23-19-24-32-39/h39-41H,1-38H2
InChIKeyHPQQCGWRZBXWSK-UHFFFAOYSA-N
MW737.96 g/mol
LogP15.51
Rot. Bonds34

About 13-[2-(13-cyclohexyltridecoxy)-3-dichlorophosphoryloxypropoxy]tridecylcyclohexane

13-[2-(13-cyclohexyltridecoxy)-3-dichlorophosphoryloxypropoxy]tridecylcyclohexane (PubChem CID 10417538) has the molecular formula C41H79Cl2O4P and a molecular weight of 737.96 g/mol. Its IUPAC name is 13-[2-(13-cyclohexyltridecoxy)-3-dichlorophosphoryloxypropoxy]tridecylcyclohexane.

Molecular Properties

Compound Name13-[2-(13-cyclohexyltridecoxy)-3-dichlorophosphoryloxypropoxy]tridecylcyclohexane
PubChem CID10417538
Molecular FormulaC41H79Cl2O4P
Molecular Weight737.96 g/mol
Exact Mass736.51
IUPAC Name13-[2-(13-cyclohexyltridecoxy)-3-dichlorophosphoryloxypropoxy]tridecylcyclohexane
SMILESO=P(Cl)(Cl)OCC(COCCCCCCCCCCCCCC1CCCCC1)OCCCCCCCCCCCCCC1CCCCC1
InChIInChI=1S/C41H79Cl2O4P/c42-48(43,44)47-38-41(46-36-28-18-14-10-6-2-4-8-12-16-22-30-40-33-25-20-26-34-40)37-45-35-27-17-13-9-5-1-3-7-11-15-21-29-39-31-23-19-24-32-39/h39-41H,1-38H2
InChIKeyHPQQCGWRZBXWSK-UHFFFAOYSA-N
XLogP15.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.96
LogP ≤ 515.51
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-hexoxypropoxy)hexane
CID 10738337
[(2R)-2-(cyclohexylmethoxy)-3-octadecoxypropyl] methyl hydrogen phosphate
CID 168874415
1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol
CID 159053056
17-cyclopentylheptadecyl dihydrogen phosphate
CID 19374057
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
3-(difluoromethoxy)propylcyclohexane
CID 25223055
4-(1-methoxyethoxy)butylcyclohexane
CID 21363364
3-[3-(12-cyclohexyldodecoxy)-2-methoxypropyl]sulfonylpropyl-trimethylazanium;methanesulfonate
CID 14498256
4-cyclopentylbutylcyclohexane
CID 144547696
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 67502629

Frequently Asked Questions

What is the IUPAC name of 13-[2-(13-cyclohexyltridecoxy)-3-dichlorophosphoryloxypropoxy]tridecylcyclohexane?
The IUPAC name of 13-[2-(13-cyclohexyltridecoxy)-3-dichlorophosphoryloxypropoxy]tridecylcyclohexane (CID 10417538) is 13-[2-(13-cyclohexyltridecoxy)-3-dichlorophosphoryloxypropoxy]tridecylcyclohexane.
What is the SMILES notation for 13-[2-(13-cyclohexyltridecoxy)-3-dichlorophosphoryloxypropoxy]tridecylcyclohexane?
The canonical SMILES for 13-[2-(13-cyclohexyltridecoxy)-3-dichlorophosphoryloxypropoxy]tridecylcyclohexane is O=P(Cl)(Cl)OCC(COCCCCCCCCCCCCCC1CCCCC1)OCCCCCCCCCCCCCC1CCCCC1.
What is the InChIKey of 13-[2-(13-cyclohexyltridecoxy)-3-dichlorophosphoryloxypropoxy]tridecylcyclohexane?
The InChIKey is HPQQCGWRZBXWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H79Cl2O4P/c42-48(43,44)47-38-41(46-36-28-18-14-10-6-2-4-8-12-16-22-30-40-33-25-20-26-34-40)37-45-35-27-17-13-9-5-1-3-7-11-15-21-29-39-31-23-19-24-32-39/h39-41H,1-38H2.
What are the key properties of 13-[2-(13-cyclohexyltridecoxy)-3-dichlorophosphoryloxypropoxy]tridecylcyclohexane?
13-[2-(13-cyclohexyltridecoxy)-3-dichlorophosphoryloxypropoxy]tridecylcyclohexane has a molecular weight of 737.96 g/mol, XLogP of 15.51, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-(13-cyclohexyltridecoxy)-3-dichlorophosphoryloxypropoxy]tridecylcyclohexane is sourced from PubChem (CID 10417538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).