8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane

C36H74ClO3P — CID 11072206

IUPAC8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane
SMILESCCCCCCCCCC(CCCCCCC)COP(=O)(Cl)OCC(CCCCCCC)CCCCCCCCC
InChIInChI=1S/C36H74ClO3P/c1-5-9-13-17-19-23-27-31-35(29-25-21-15-11-7-3)33-39-41(37,38)40-34-36(30-26-22-16-12-8-4)32-28-24-20-18-14-10-6-2/h35-36H,5-34H2,1-4H3
InChIKeyKVGGHLJYKKPXNB-UHFFFAOYSA-N
MW621.41 g/mol
LogP14.60
Rot. Bonds34

About 8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane

8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane (PubChem CID 11072206) has the molecular formula C36H74ClO3P and a molecular weight of 621.41 g/mol. Its IUPAC name is 8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane.

Molecular Properties

Compound Name8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane
PubChem CID11072206
Molecular FormulaC36H74ClO3P
Molecular Weight621.41 g/mol
Exact Mass620.51
IUPAC Name8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane
SMILESCCCCCCCCCC(CCCCCCC)COP(=O)(Cl)OCC(CCCCCCC)CCCCCCCCC
InChIInChI=1S/C36H74ClO3P/c1-5-9-13-17-19-23-27-31-35(29-25-21-15-11-7-3)33-39-41(37,38)40-34-36(30-26-22-16-12-8-4)32-28-24-20-18-14-10-6-2/h35-36H,5-34H2,1-4H3
InChIKeyKVGGHLJYKKPXNB-UHFFFAOYSA-N
XLogP14.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.41
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275
ethyl bis(2-heptylundecyl) phosphate
CID 10963237
dipotassium;2-hexyldecyl phosphate
CID 56842986
magnesium 2-decyltetradecyl phosphate
CID 172850772
dipotassium;2-butyldecyl phosphate
CID 172796853
trisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate
CID 172746408
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
2-hexyloctyl octan-2-yl hydrogen phosphate
CID 139608562
15-(2-tetradecyloctadecoxymethyl)hentriacontane
CID 19909391
2-octyldodecyl methanesulfonate
CID 19905964
19-(methoxymethyl)heptatriacontane
CID 59499210
2-hexyldodecoxy(phenyl)phosphinic acid
CID 10223298

Frequently Asked Questions

What is the IUPAC name of 8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane?
The IUPAC name of 8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane (CID 11072206) is 8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane.
What is the SMILES notation for 8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane?
The canonical SMILES for 8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane is CCCCCCCCCC(CCCCCCC)COP(=O)(Cl)OCC(CCCCCCC)CCCCCCCCC.
What is the InChIKey of 8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane?
The InChIKey is KVGGHLJYKKPXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74ClO3P/c1-5-9-13-17-19-23-27-31-35(29-25-21-15-11-7-3)33-39-41(37,38)40-34-36(30-26-22-16-12-8-4)32-28-24-20-18-14-10-6-2/h35-36H,5-34H2,1-4H3.
What are the key properties of 8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane?
8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane has a molecular weight of 621.41 g/mol, XLogP of 14.60, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane is sourced from PubChem (CID 11072206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).