7,9-dimethylpentadecan-8-ylphosphonic acid

C17H37O3P — CID 54001139

IUPAC7,9-dimethylpentadecan-8-ylphosphonic acid
SMILESCCCCCCC(C)C(C(C)CCCCCC)P(=O)(O)O
InChIInChI=1S/C17H37O3P/c1-5-7-9-11-13-15(3)17(21(18,19)20)16(4)14-12-10-8-6-2/h15-17H,5-14H2,1-4H3,(H2,18,19,20)
InChIKeyKLRPRPYIQQYROC-UHFFFAOYSA-N
MW320.45 g/mol
LogP5.75
Rot. Bonds13

About 7,9-dimethylpentadecan-8-ylphosphonic acid

7,9-dimethylpentadecan-8-ylphosphonic acid (PubChem CID 54001139) has the molecular formula C17H37O3P and a molecular weight of 320.45 g/mol. Its IUPAC name is 7,9-dimethylpentadecan-8-ylphosphonic acid.

Molecular Properties

Compound Name7,9-dimethylpentadecan-8-ylphosphonic acid
PubChem CID54001139
Molecular FormulaC17H37O3P
Molecular Weight320.45 g/mol
Exact Mass320.25
IUPAC Name7,9-dimethylpentadecan-8-ylphosphonic acid
SMILESCCCCCCC(C)C(C(C)CCCCCC)P(=O)(O)O
InChIInChI=1S/C17H37O3P/c1-5-7-9-11-13-15(3)17(21(18,19)20)16(4)14-12-10-8-6-2/h15-17H,5-14H2,1-4H3,(H2,18,19,20)
InChIKeyKLRPRPYIQQYROC-UHFFFAOYSA-N
XLogP5.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.45
LogP ≤ 55.75
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

(5-ethyl-7-methyltridecan-6-yl)phosphonic acid
CID 18365575
decan-2-ylphosphonic acid
CID 22076607
heptadecan-2-ylphosphonic acid
CID 86620819
octan-2-ylphosphonic acid
CID 18365588
1-phosphonododecylphosphonic acid
CID 6454178
1-phosphonoicosylphosphonic acid
CID 139609780
hexatriacontan-18-ylphosphonic acid;neodymium
CID 159988610
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619
11,12-dimethyloctacosane
CID 23345853
11,12-dimethyltricosane
CID 173430605
8,9-dimethylhexacosane
CID 160651612

Frequently Asked Questions

What is the IUPAC name of 7,9-dimethylpentadecan-8-ylphosphonic acid?
The IUPAC name of 7,9-dimethylpentadecan-8-ylphosphonic acid (CID 54001139) is 7,9-dimethylpentadecan-8-ylphosphonic acid.
What is the SMILES notation for 7,9-dimethylpentadecan-8-ylphosphonic acid?
The canonical SMILES for 7,9-dimethylpentadecan-8-ylphosphonic acid is CCCCCCC(C)C(C(C)CCCCCC)P(=O)(O)O.
What is the InChIKey of 7,9-dimethylpentadecan-8-ylphosphonic acid?
The InChIKey is KLRPRPYIQQYROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37O3P/c1-5-7-9-11-13-15(3)17(21(18,19)20)16(4)14-12-10-8-6-2/h15-17H,5-14H2,1-4H3,(H2,18,19,20).
What are the key properties of 7,9-dimethylpentadecan-8-ylphosphonic acid?
7,9-dimethylpentadecan-8-ylphosphonic acid has a molecular weight of 320.45 g/mol, XLogP of 5.75, 13 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethylpentadecan-8-ylphosphonic acid is sourced from PubChem (CID 54001139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).