1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid

C12H28O5P2 — CID 21054126

IUPAC1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid
SMILESCCCCCCCCCCC(P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/C12H28O5P2/c1-3-4-5-6-7-8-9-10-11-12(18(2,13)14)19(15,16)17/h12H,3-11H2,1-2H3,(H,13,14)(H2,15,16,17)
InChIKeyMVVMWGDZJYNQET-UHFFFAOYSA-N
MW314.30 g/mol
LogP3.92
Rot. Bonds11

About 1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid

1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid (PubChem CID 21054126) has the molecular formula C12H28O5P2 and a molecular weight of 314.30 g/mol. Its IUPAC name is 1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid.

Molecular Properties

Compound Name1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid
PubChem CID21054126
Molecular FormulaC12H28O5P2
Molecular Weight314.30 g/mol
Exact Mass314.14
IUPAC Name1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid
SMILESCCCCCCCCCCC(P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/C12H28O5P2/c1-3-4-5-6-7-8-9-10-11-12(18(2,13)14)19(15,16)17/h12H,3-11H2,1-2H3,(H,13,14)(H2,15,16,17)
InChIKeyMVVMWGDZJYNQET-UHFFFAOYSA-N
XLogP3.92
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.92
H-Bond Donors ≤ 53
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-phosphonododecylphosphonic acid
CID 6454178
1-phosphonoicosylphosphonic acid
CID 139609780
1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid
CID 91604537
CID 173084033
CID 173084033
1,12,12-triphosphonododecylphosphonic acid
CID 175021519
2,2-diphosphonoethyl-dimethyl-octylphosphanium
CID 25023873
[(1R)-1-[hydroxy(pent-4-enyl)phosphoryl]undecyl]phosphonic acid
CID 129390512
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

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid?
The IUPAC name of 1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid (CID 21054126) is 1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid.
What is the SMILES notation for 1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid?
The canonical SMILES for 1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid is CCCCCCCCCCC(P(C)(=O)O)P(=O)(O)O.
What is the InChIKey of 1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid?
The InChIKey is MVVMWGDZJYNQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28O5P2/c1-3-4-5-6-7-8-9-10-11-12(18(2,13)14)19(15,16)17/h12H,3-11H2,1-2H3,(H,13,14)(H2,15,16,17).
What are the key properties of 1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid?
1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid has a molecular weight of 314.30 g/mol, XLogP of 3.92, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid is sourced from PubChem (CID 21054126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).