(1-hydroxy-1-phosphonooxytridecyl)phosphonic acid

C13H30O8P2 — CID 50992169

IUPAC(1-hydroxy-1-phosphonooxytridecyl)phosphonic acid
SMILESCCCCCCCCCCCCC(O)(OP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H30O8P2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14,22(15,16)17)21-23(18,19)20/h14H,2-12H2,1H3,(H2,15,16,17)(H2,18,19,20)
InChIKeyGUYPMKZETDSHOX-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.23
Rot. Bonds14

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

(1-hydroxy-1-phosphonooxytridecyl)phosphonic acid (PubChem CID 50992169) has the molecular formula C13H30O8P2 and a molecular weight of 376.32 g/mol. Its IUPAC name is (1-hydroxy-1-phosphonooxytridecyl)phosphonic acid.

Molecular Properties

Compound Name(1-hydroxy-1-phosphonooxytridecyl)phosphonic acid
PubChem CID50992169
Molecular FormulaC13H30O8P2
Molecular Weight376.32 g/mol
Exact Mass376.14
IUPAC Name(1-hydroxy-1-phosphonooxytridecyl)phosphonic acid
SMILESCCCCCCCCCCCCC(O)(OP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H30O8P2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14,22(15,16)17)21-23(18,19)20/h14H,2-12H2,1H3,(H2,15,16,17)(H2,18,19,20)
InChIKeyGUYPMKZETDSHOX-UHFFFAOYSA-N
XLogP3.23
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-hydroxytridecan-5-yl dihydrogen phosphate
CID 141376782
(3-hydroxy-2-oxohenicosan-3-yl) dihydrogen phosphate
CID 21125713
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
[3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate
CID 22718858
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369
tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
(2-heptyl-2-methylnonyl) dihydrogen phosphate
CID 174137085
2-phosphonononan-2-ylphosphonic acid
CID 141214497
8-methylpentadecan-8-ylphosphonic acid
CID 134232288
bis(2-methylnonan-2-yl) hydrogen phosphate
CID 22497522
(11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium
CID 23181608
3-ethyldecan-3-ylphosphonic acid
CID 20522343

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-1-phosphonooxytridecyl)phosphonic acid?
The IUPAC name of (1-hydroxy-1-phosphonooxytridecyl)phosphonic acid (CID 50992169) is (1-hydroxy-1-phosphonooxytridecyl)phosphonic acid.
What is the SMILES notation for (1-hydroxy-1-phosphonooxytridecyl)phosphonic acid?
The canonical SMILES for (1-hydroxy-1-phosphonooxytridecyl)phosphonic acid is CCCCCCCCCCCCC(O)(OP(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (1-hydroxy-1-phosphonooxytridecyl)phosphonic acid?
The InChIKey is GUYPMKZETDSHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30O8P2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14,22(15,16)17)21-23(18,19)20/h14H,2-12H2,1H3,(H2,15,16,17)(H2,18,19,20).
What are the key properties of (1-hydroxy-1-phosphonooxytridecyl)phosphonic acid?
(1-hydroxy-1-phosphonooxytridecyl)phosphonic acid has a molecular weight of 376.32 g/mol, XLogP of 3.23, 14 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-1-phosphonooxytridecyl)phosphonic acid is sourced from PubChem (CID 50992169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).