henicosan-4-yloxy dihydrogen phosphate

C21H45O5P — CID 175269887

IUPAChenicosan-4-yloxy dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(CCC)OOP(=O)(O)O
InChIInChI=1S/C21H45O5P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(19-4-2)25-26-27(22,23)24/h21H,3-20H2,1-2H3,(H2,22,23,24)
InChIKeyWTGVXFYAHBGTTN-UHFFFAOYSA-N
MW408.56 g/mol
LogP7.46
Rot. Bonds21

About henicosan-4-yloxy dihydrogen phosphate

henicosan-4-yloxy dihydrogen phosphate (PubChem CID 175269887) has the molecular formula C21H45O5P and a molecular weight of 408.56 g/mol. Its IUPAC name is henicosan-4-yloxy dihydrogen phosphate.

Molecular Properties

Compound Namehenicosan-4-yloxy dihydrogen phosphate
PubChem CID175269887
Molecular FormulaC21H45O5P
Molecular Weight408.56 g/mol
Exact Mass408.30
IUPAC Namehenicosan-4-yloxy dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(CCC)OOP(=O)(O)O
InChIInChI=1S/C21H45O5P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(19-4-2)25-26-27(22,23)24/h21H,3-20H2,1-2H3,(H2,22,23,24)
InChIKeyWTGVXFYAHBGTTN-UHFFFAOYSA-N
XLogP7.46
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze henicosan-4-yloxy dihydrogen phosphate 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

henicosan-4-yl dihydrogen phosphate
CID 175269897
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
dodecan-4-yl phosphono hydrogen phosphate
CID 88765863
4-hydroperoxyperoxyundecane
CID 141347874
4-(trioxidanyl)undecane
CID 140639892
1-butoxydodecoxy dihydrogen phosphate
CID 175269867
potassium;hydride;tetratriacontan-17-yl dihydrogen phosphate
CID 173113859
1-hydroxyoctadecan-3-yl dihydrogen phosphate
CID 139888263
sodium;hydride;1-[(2-methylpropan-2-yl)oxy]dodecoxy dihydrogen phosphate
CID 175401625
azane;decan-5-yl dihydrogen phosphate
CID 88685768
2-phosphonooxydecylazanium
CID 102322927

Frequently Asked Questions

What is the IUPAC name of henicosan-4-yloxy dihydrogen phosphate?
The IUPAC name of henicosan-4-yloxy dihydrogen phosphate (CID 175269887) is henicosan-4-yloxy dihydrogen phosphate.
What is the SMILES notation for henicosan-4-yloxy dihydrogen phosphate?
The canonical SMILES for henicosan-4-yloxy dihydrogen phosphate is CCCCCCCCCCCCCCCCCC(CCC)OOP(=O)(O)O.
What is the InChIKey of henicosan-4-yloxy dihydrogen phosphate?
The InChIKey is WTGVXFYAHBGTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45O5P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(19-4-2)25-26-27(22,23)24/h21H,3-20H2,1-2H3,(H2,22,23,24).
What are the key properties of henicosan-4-yloxy dihydrogen phosphate?
henicosan-4-yloxy dihydrogen phosphate has a molecular weight of 408.56 g/mol, XLogP of 7.46, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for henicosan-4-yloxy dihydrogen phosphate is sourced from PubChem (CID 175269887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).