1-phosphonododecylphosphonic acid

C12H28O6P2 — CID 6454178

IUPAC1-phosphonododecylphosphonic acid
SMILESCCCCCCCCCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H28O6P2/c1-2-3-4-5-6-7-8-9-10-11-12(19(13,14)15)20(16,17)18/h12H,2-11H2,1H3,(H2,13,14,15)(H2,16,17,18)
InChIKeyHFDKJNXFZSYGLU-UHFFFAOYSA-N
MW330.30 g/mol
LogP3.59
Rot. Bonds12

About 1-phosphonododecylphosphonic acid

1-phosphonododecylphosphonic acid (PubChem CID 6454178) has the molecular formula C12H28O6P2 and a molecular weight of 330.30 g/mol. Its IUPAC name is 1-phosphonododecylphosphonic acid.

Molecular Properties

Compound Name1-phosphonododecylphosphonic acid
PubChem CID6454178
Molecular FormulaC12H28O6P2
Molecular Weight330.30 g/mol
Exact Mass330.14
IUPAC Name1-phosphonododecylphosphonic acid
SMILESCCCCCCCCCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H28O6P2/c1-2-3-4-5-6-7-8-9-10-11-12(19(13,14)15)20(16,17)18/h12H,2-11H2,1H3,(H2,13,14,15)(H2,16,17,18)
InChIKeyHFDKJNXFZSYGLU-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
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

1-phosphonoicosylphosphonic acid
CID 139609780
1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid
CID 21054126
1,12,12-triphosphonododecylphosphonic acid
CID 175021519
1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid
CID 91604537
CID 173084033
CID 173084033
2,2-diphosphonoethyl-dimethyl-octylphosphanium
CID 25023873
decan-2-ylphosphonic acid
CID 22076607
heptadecan-2-ylphosphonic acid
CID 86620819
hexatriacontan-18-ylphosphonic acid;neodymium
CID 159988610
octan-2-ylphosphonic acid
CID 18365588
(12-hydroxy-1-phosphonododecyl)phosphonic acid
CID 18962773
nonan-3-ylphosphonic acid
CID 151472369

Frequently Asked Questions

What is the IUPAC name of 1-phosphonododecylphosphonic acid?
The IUPAC name of 1-phosphonododecylphosphonic acid (CID 6454178) is 1-phosphonododecylphosphonic acid.
What is the SMILES notation for 1-phosphonododecylphosphonic acid?
The canonical SMILES for 1-phosphonododecylphosphonic acid is CCCCCCCCCCCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 1-phosphonododecylphosphonic acid?
The InChIKey is HFDKJNXFZSYGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28O6P2/c1-2-3-4-5-6-7-8-9-10-11-12(19(13,14)15)20(16,17)18/h12H,2-11H2,1H3,(H2,13,14,15)(H2,16,17,18).
What are the key properties of 1-phosphonododecylphosphonic acid?
1-phosphonododecylphosphonic acid has a molecular weight of 330.30 g/mol, XLogP of 3.59, 12 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phosphonododecylphosphonic acid is sourced from PubChem (CID 6454178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).