1-phosphonododecan-2-ylphosphonic acid

C12H28O6P2 — CID 21074359

IUPAC1-phosphonododecan-2-ylphosphonic acid
SMILESCCCCCCCCCCC(CP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H28O6P2/c1-2-3-4-5-6-7-8-9-10-12(20(16,17)18)11-19(13,14)15/h12H,2-11H2,1H3,(H2,13,14,15)(H2,16,17,18)
InChIKeyABMISPUYBDDBPX-UHFFFAOYSA-N
MW330.30 g/mol
LogP3.24
Rot. Bonds12

About 1-phosphonododecan-2-ylphosphonic acid

1-phosphonododecan-2-ylphosphonic acid (PubChem CID 21074359) has the molecular formula C12H28O6P2 and a molecular weight of 330.30 g/mol. Its IUPAC name is 1-phosphonododecan-2-ylphosphonic acid.

Molecular Properties

Compound Name1-phosphonododecan-2-ylphosphonic acid
PubChem CID21074359
Molecular FormulaC12H28O6P2
Molecular Weight330.30 g/mol
Exact Mass330.14
IUPAC Name1-phosphonododecan-2-ylphosphonic acid
SMILESCCCCCCCCCCC(CP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H28O6P2/c1-2-3-4-5-6-7-8-9-10-12(20(16,17)18)11-19(13,14)15/h12H,2-11H2,1H3,(H2,13,14,15)(H2,16,17,18)
InChIKeyABMISPUYBDDBPX-UHFFFAOYSA-N
XLogP3.24
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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
nonan-3-ylphosphonic acid
CID 151472369
trimethyl(2-phosphonotetradecyl)azanium
CID 175292077
1-phosphonoicosylphosphonic acid
CID 139609780
1-phosphonododecylphosphonic acid
CID 6454178
2-chloroheptylphosphonic acid
CID 12601850
decan-2-ylphosphonic acid
CID 22076607
heptadecan-2-ylphosphonic acid
CID 86620819
octan-2-ylphosphonic acid
CID 18365588
(2-amino-3-hydroxyoctadecyl)phosphonic acid
CID 53463630
2,17-dimethyloctadecan-9-ylphosphonic acid
CID 54179333
dodecane;phosphoric acid
CID 88801558

Frequently Asked Questions

What is the IUPAC name of 1-phosphonododecan-2-ylphosphonic acid?
The IUPAC name of 1-phosphonododecan-2-ylphosphonic acid (CID 21074359) is 1-phosphonododecan-2-ylphosphonic acid.
What is the SMILES notation for 1-phosphonododecan-2-ylphosphonic acid?
The canonical SMILES for 1-phosphonododecan-2-ylphosphonic acid is CCCCCCCCCCC(CP(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 1-phosphonododecan-2-ylphosphonic acid?
The InChIKey is ABMISPUYBDDBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28O6P2/c1-2-3-4-5-6-7-8-9-10-12(20(16,17)18)11-19(13,14)15/h12H,2-11H2,1H3,(H2,13,14,15)(H2,16,17,18).
What are the key properties of 1-phosphonododecan-2-ylphosphonic acid?
1-phosphonododecan-2-ylphosphonic acid has a molecular weight of 330.30 g/mol, XLogP of 3.24, 12 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phosphonododecan-2-ylphosphonic acid is sourced from PubChem (CID 21074359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).