[1-[1,12-diphosphonododecoxy(11-hydroxyundecyl)phosphoryl]oxy-12-phosphonododecyl]phosphonic acid

C35H77O16P5 — CID 91224389

IUPAC[1-[1,12-diphosphonododecoxy(11-hydroxyundecyl)phosphoryl]oxy-12-phosphonododecyl]phosphonic acid
SMILESO=P(O)(O)CCCCCCCCCCCC(OP(=O)(CCCCCCCCCCCO)OC(CCCCCCCCCCCP(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C35H77O16P5/c36-30-24-18-12-6-3-9-15-21-27-33-54(43,50-34(55(44,45)46)28-22-16-10-4-1-7-13-19-25-31-52(37,38)39)51-35(56(47,48)49)29-23-17-11-5-2-8-14-20-26-32-53(40,41)42/h34-36H,1-33H2,(H2,37,38,39)(H2,40,41,42)(H2,44,45,46)(H2,47,48,49)
InChIKeyKSZLXECUPJZUFR-UHFFFAOYSA-N
MW908.85 g/mol
LogP9.88
Rot. Bonds41

About [1-[1,12-diphosphonododecoxy(11-hydroxyundecyl)phosphoryl]oxy-12-phosphonododecyl]phosphonic acid

[1-[1,12-diphosphonododecoxy(11-hydroxyundecyl)phosphoryl]oxy-12-phosphonododecyl]phosphonic acid (PubChem CID 91224389) has the molecular formula C35H77O16P5 and a molecular weight of 908.85 g/mol. Its IUPAC name is [1-[1,12-diphosphonododecoxy(11-hydroxyundecyl)phosphoryl]oxy-12-phosphonododecyl]phosphonic acid.

Molecular Properties

Compound Name[1-[1,12-diphosphonododecoxy(11-hydroxyundecyl)phosphoryl]oxy-12-phosphonododecyl]phosphonic acid
PubChem CID91224389
Molecular FormulaC35H77O16P5
Molecular Weight908.85 g/mol
Exact Mass908.39
IUPAC Name[1-[1,12-diphosphonododecoxy(11-hydroxyundecyl)phosphoryl]oxy-12-phosphonododecyl]phosphonic acid
SMILESO=P(O)(O)CCCCCCCCCCCC(OP(=O)(CCCCCCCCCCCO)OC(CCCCCCCCCCCP(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C35H77O16P5/c36-30-24-18-12-6-3-9-15-21-27-33-54(43,50-34(55(44,45)46)28-22-16-10-4-1-7-13-19-25-31-52(37,38)39)51-35(56(47,48)49)29-23-17-11-5-2-8-14-20-26-32-53(40,41)42/h34-36H,1-33H2,(H2,37,38,39)(H2,40,41,42)(H2,44,45,46)(H2,47,48,49)
InChIKeyKSZLXECUPJZUFR-UHFFFAOYSA-N
XLogP9.88
TPSA285.88 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.85
LogP ≤ 59.88
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [1-[1,12-diphosphonododecoxy(11-hydroxyundecyl)phosphoryl]oxy-12-phosphonododecyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-phosphonopentylphosphonic acid
CID 2773804
(12-hydroxy-1-phosphonododecyl)phosphonic acid
CID 18962773
6-methylheptan-1-ol;phosphoric acid
CID 138394969
(5-hydroxy-1-phosphonopentyl)phosphonic acid
CID 54062023
6-methylheptan-1-ol;phosphoric acid;zirconium
CID 174855290
(5-butan-2-yl-6-methyloctyl)phosphonic acid
CID 174825181
8-diethoxyphosphoryloctan-1-ol
CID 10515886
11-sulfanyldodecylphosphonic acid
CID 171475657
4-dicyclopropyloxyphosphorylbutan-1-ol
CID 87672740
trisodium;6-methylheptan-1-ol;phosphate
CID 174850662
1-ethoxyoctylphosphonic acid
CID 87594150
12-phosphorosododecylphosphonic acid
CID 174611370

Frequently Asked Questions

What is the IUPAC name of [1-[1,12-diphosphonododecoxy(11-hydroxyundecyl)phosphoryl]oxy-12-phosphonododecyl]phosphonic acid?
The IUPAC name of [1-[1,12-diphosphonododecoxy(11-hydroxyundecyl)phosphoryl]oxy-12-phosphonododecyl]phosphonic acid (CID 91224389) is [1-[1,12-diphosphonododecoxy(11-hydroxyundecyl)phosphoryl]oxy-12-phosphonododecyl]phosphonic acid.
What is the SMILES notation for [1-[1,12-diphosphonododecoxy(11-hydroxyundecyl)phosphoryl]oxy-12-phosphonododecyl]phosphonic acid?
The canonical SMILES for [1-[1,12-diphosphonododecoxy(11-hydroxyundecyl)phosphoryl]oxy-12-phosphonododecyl]phosphonic acid is O=P(O)(O)CCCCCCCCCCCC(OP(=O)(CCCCCCCCCCCO)OC(CCCCCCCCCCCP(=O)(O)O)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-[1,12-diphosphonododecoxy(11-hydroxyundecyl)phosphoryl]oxy-12-phosphonododecyl]phosphonic acid?
The InChIKey is KSZLXECUPJZUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H77O16P5/c36-30-24-18-12-6-3-9-15-21-27-33-54(43,50-34(55(44,45)46)28-22-16-10-4-1-7-13-19-25-31-52(37,38)39)51-35(56(47,48)49)29-23-17-11-5-2-8-14-20-26-32-53(40,41)42/h34-36H,1-33H2,(H2,37,38,39)(H2,40,41,42)(H2,44,45,46)(H2,47,48,49).
What are the key properties of [1-[1,12-diphosphonododecoxy(11-hydroxyundecyl)phosphoryl]oxy-12-phosphonododecyl]phosphonic acid?
[1-[1,12-diphosphonododecoxy(11-hydroxyundecyl)phosphoryl]oxy-12-phosphonododecyl]phosphonic acid has a molecular weight of 908.85 g/mol, XLogP of 9.88, 41 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1,12-diphosphonododecoxy(11-hydroxyundecyl)phosphoryl]oxy-12-phosphonododecyl]phosphonic acid is sourced from PubChem (CID 91224389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).