(1-hydroxy-1-phosphonohenicosyl)phosphonic acid

C21H46O7P2 — CID 57218930

IUPAC(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C21H46O7P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22,29(23,24)25)30(26,27)28/h22H,2-20H2,1H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyKSLARLHSIOLKKD-UHFFFAOYSA-N
MW472.54 g/mol
LogP6.42
Rot. Bonds21

About (1-hydroxy-1-phosphonohenicosyl)phosphonic acid

(1-hydroxy-1-phosphonohenicosyl)phosphonic acid (PubChem CID 57218930) has the molecular formula C21H46O7P2 and a molecular weight of 472.54 g/mol. Its IUPAC name is (1-hydroxy-1-phosphonohenicosyl)phosphonic acid.

Molecular Properties

Compound Name(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
PubChem CID57218930
Molecular FormulaC21H46O7P2
Molecular Weight472.54 g/mol
Exact Mass472.27
IUPAC Name(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C21H46O7P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22,29(23,24)25)30(26,27)28/h22H,2-20H2,1H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyKSLARLHSIOLKKD-UHFFFAOYSA-N
XLogP6.42
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 56.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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

tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
(1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid
CID 146589445
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369
[4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 53248987
8-methylpentadecan-8-ylphosphonic acid
CID 134232288
2-phosphonononan-2-ylphosphonic acid
CID 141214497
carbanylium;1,1-diphosphonatododecan-1-ol;bis(yttrium)
CID 158889526
(10-hydroxy-10,10-diphosphonodecyl)-trimethylazanium
CID 157356685
tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid
CID 102068584
3-ethyldecan-3-ylphosphonic acid
CID 20522343
3-ethylicosan-3-ylphosphonic acid
CID 146503819
5,5-dibutylhexadecane;phosphoric acid
CID 175353536

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-1-phosphonohenicosyl)phosphonic acid?
The IUPAC name of (1-hydroxy-1-phosphonohenicosyl)phosphonic acid (CID 57218930) is (1-hydroxy-1-phosphonohenicosyl)phosphonic acid.
What is the SMILES notation for (1-hydroxy-1-phosphonohenicosyl)phosphonic acid?
The canonical SMILES for (1-hydroxy-1-phosphonohenicosyl)phosphonic acid is CCCCCCCCCCCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (1-hydroxy-1-phosphonohenicosyl)phosphonic acid?
The InChIKey is KSLARLHSIOLKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46O7P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22,29(23,24)25)30(26,27)28/h22H,2-20H2,1H3,(H2,23,24,25)(H2,26,27,28).
What are the key properties of (1-hydroxy-1-phosphonohenicosyl)phosphonic acid?
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid has a molecular weight of 472.54 g/mol, XLogP of 6.42, 21 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-1-phosphonohenicosyl)phosphonic acid is sourced from PubChem (CID 57218930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).