2,17-dimethyloctadecan-9-ylphosphonic acid

C20H43O3P — CID 54179333

IUPAC2,17-dimethyloctadecan-9-ylphosphonic acid
SMILESCC(C)CCCCCCCC(CCCCCCC(C)C)P(=O)(O)O
InChIInChI=1S/C20H43O3P/c1-18(2)14-10-6-5-7-12-16-20(24(21,22)23)17-13-9-8-11-15-19(3)4/h18-20H,5-17H2,1-4H3,(H2,21,22,23)
InChIKeyPARRVKQMNVRISD-UHFFFAOYSA-N
MW362.54 g/mol
LogP6.92
Rot. Bonds16

About 2,17-dimethyloctadecan-9-ylphosphonic acid

2,17-dimethyloctadecan-9-ylphosphonic acid (PubChem CID 54179333) has the molecular formula C20H43O3P and a molecular weight of 362.54 g/mol. Its IUPAC name is 2,17-dimethyloctadecan-9-ylphosphonic acid.

Molecular Properties

Compound Name2,17-dimethyloctadecan-9-ylphosphonic acid
PubChem CID54179333
Molecular FormulaC20H43O3P
Molecular Weight362.54 g/mol
Exact Mass362.29
IUPAC Name2,17-dimethyloctadecan-9-ylphosphonic acid
SMILESCC(C)CCCCCCCC(CCCCCCC(C)C)P(=O)(O)O
InChIInChI=1S/C20H43O3P/c1-18(2)14-10-6-5-7-12-16-20(24(21,22)23)17-13-9-8-11-15-19(3)4/h18-20H,5-17H2,1-4H3,(H2,21,22,23)
InChIKeyPARRVKQMNVRISD-UHFFFAOYSA-N
XLogP6.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.54
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

hexatriacontan-18-ylphosphonic acid;neodymium
CID 159988610
6-methylheptan-1-ol;phosphoric acid
CID 138394969
6-methylheptan-1-ol;phosphoric acid;zirconium
CID 174855290
nonan-3-ylphosphonic acid
CID 151472369
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
11-methyldodecanoic acid;phosphoric acid
CID 130194142
1-phosphonododecan-2-ylphosphonic acid
CID 21074359
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
(7-methyl-2-oxooctyl)phosphonic acid
CID 87368556
trisodium;6-methylheptan-1-ol;phosphate
CID 174850662

Frequently Asked Questions

What is the IUPAC name of 2,17-dimethyloctadecan-9-ylphosphonic acid?
The IUPAC name of 2,17-dimethyloctadecan-9-ylphosphonic acid (CID 54179333) is 2,17-dimethyloctadecan-9-ylphosphonic acid.
What is the SMILES notation for 2,17-dimethyloctadecan-9-ylphosphonic acid?
The canonical SMILES for 2,17-dimethyloctadecan-9-ylphosphonic acid is CC(C)CCCCCCCC(CCCCCCC(C)C)P(=O)(O)O.
What is the InChIKey of 2,17-dimethyloctadecan-9-ylphosphonic acid?
The InChIKey is PARRVKQMNVRISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43O3P/c1-18(2)14-10-6-5-7-12-16-20(24(21,22)23)17-13-9-8-11-15-19(3)4/h18-20H,5-17H2,1-4H3,(H2,21,22,23).
What are the key properties of 2,17-dimethyloctadecan-9-ylphosphonic acid?
2,17-dimethyloctadecan-9-ylphosphonic acid has a molecular weight of 362.54 g/mol, XLogP of 6.92, 16 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,17-dimethyloctadecan-9-ylphosphonic acid is sourced from PubChem (CID 54179333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).