phosphono dihydrogen phosphate;1-tridecoxytridecane

C26H58O8P2 — CID 174553837

IUPACphosphono dihydrogen phosphate;1-tridecoxytridecane
SMILESCCCCCCCCCCCCCOCCCCCCCCCCCCC.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C26H54O.H4O7P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;1-8(2,3)7-9(4,5)6/h3-26H2,1-2H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyUWUYXPIABHNKIB-UHFFFAOYSA-N
MW560.69 g/mol
LogP8.81
Rot. Bonds26

About phosphono dihydrogen phosphate;1-tridecoxytridecane

phosphono dihydrogen phosphate;1-tridecoxytridecane (PubChem CID 174553837) has the molecular formula C26H58O8P2 and a molecular weight of 560.69 g/mol. Its IUPAC name is phosphono dihydrogen phosphate;1-tridecoxytridecane.

Molecular Properties

Compound Namephosphono dihydrogen phosphate;1-tridecoxytridecane
PubChem CID174553837
Molecular FormulaC26H58O8P2
Molecular Weight560.69 g/mol
Exact Mass560.36
IUPAC Namephosphono dihydrogen phosphate;1-tridecoxytridecane
SMILESCCCCCCCCCCCCCOCCCCCCCCCCCCC.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C26H54O.H4O7P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;1-8(2,3)7-9(4,5)6/h3-26H2,1-2H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyUWUYXPIABHNKIB-UHFFFAOYSA-N
XLogP8.81
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 58.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phosphono dihydrogen phosphate;1-tridecoxytridecane 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

decane;phosphono dihydrogen phosphate
CID 157375636
azane;1-decoxydecane;ethanol;phosphoric acid
CID 174485868
potassium;hydride;1-nonoxynonane;phosphoric acid
CID 173401675
2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate
CID 72941562
dipotassium;1-dodecoxydodecane;hydrogen phosphate
CID 173239706
dipotassium;2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 21118630
dihexyl phosphono phosphate
CID 87086295
bis(2-decoxyethyl) hydrogen phosphate
CID 13261719
bis(2-octadecoxyethyl) hydrogen phosphate
CID 57299614
dodecyl phosphono tetradecyl phosphate
CID 175243600
heptyl nonyl phosphono phosphate
CID 174822042
ethanol;hexadecyl dihydrogen phosphate
CID 174523308

Frequently Asked Questions

What is the IUPAC name of phosphono dihydrogen phosphate;1-tridecoxytridecane?
The IUPAC name of phosphono dihydrogen phosphate;1-tridecoxytridecane (CID 174553837) is phosphono dihydrogen phosphate;1-tridecoxytridecane.
What is the SMILES notation for phosphono dihydrogen phosphate;1-tridecoxytridecane?
The canonical SMILES for phosphono dihydrogen phosphate;1-tridecoxytridecane is CCCCCCCCCCCCCOCCCCCCCCCCCCC.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of phosphono dihydrogen phosphate;1-tridecoxytridecane?
The InChIKey is UWUYXPIABHNKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O.H4O7P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;1-8(2,3)7-9(4,5)6/h3-26H2,1-2H3;(H2,1,2,3)(H2,4,5,6).
What are the key properties of phosphono dihydrogen phosphate;1-tridecoxytridecane?
phosphono dihydrogen phosphate;1-tridecoxytridecane has a molecular weight of 560.69 g/mol, XLogP of 8.81, 26 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono dihydrogen phosphate;1-tridecoxytridecane is sourced from PubChem (CID 174553837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).