henicosan-4-yl dihydrogen phosphate

C21H45O4P — CID 175269897

IUPAChenicosan-4-yl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(CCC)OP(=O)(O)O
InChIInChI=1S/C21H45O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(19-4-2)25-26(22,23)24/h21H,3-20H2,1-2H3,(H2,22,23,24)
InChIKeyBMIVXHDQHNJHAV-UHFFFAOYSA-N
MW392.56 g/mol
LogP7.53
Rot. Bonds20

About henicosan-4-yl dihydrogen phosphate

henicosan-4-yl dihydrogen phosphate (PubChem CID 175269897) has the molecular formula C21H45O4P and a molecular weight of 392.56 g/mol. Its IUPAC name is henicosan-4-yl dihydrogen phosphate.

Molecular Properties

Compound Namehenicosan-4-yl dihydrogen phosphate
PubChem CID175269897
Molecular FormulaC21H45O4P
Molecular Weight392.56 g/mol
Exact Mass392.31
IUPAC Namehenicosan-4-yl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(CCC)OP(=O)(O)O
InChIInChI=1S/C21H45O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(19-4-2)25-26(22,23)24/h21H,3-20H2,1-2H3,(H2,22,23,24)
InChIKeyBMIVXHDQHNJHAV-UHFFFAOYSA-N
XLogP7.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.56
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
potassium;hydride;tetratriacontan-17-yl dihydrogen phosphate
CID 173113859
1-hydroxyoctadecan-3-yl dihydrogen phosphate
CID 139888263
azane;decan-5-yl dihydrogen phosphate
CID 88685768
heptan-4-yl dihydrogen phosphate
CID 18763997
2-methyldodecan-5-yl dihydrogen phosphate
CID 23120845
dodecan-4-yl phosphono hydrogen phosphate
CID 88765863
2-phosphonooxydecylazanium
CID 102322927
copper;octan-3-yl dihydrogen phosphate
CID 174493101
trimethyl(2-phosphonooxyoctyl)azanium
CID 87551003
henicosan-4-yloxy dihydrogen phosphate
CID 175269887

Frequently Asked Questions

What is the IUPAC name of henicosan-4-yl dihydrogen phosphate?
The IUPAC name of henicosan-4-yl dihydrogen phosphate (CID 175269897) is henicosan-4-yl dihydrogen phosphate.
What is the SMILES notation for henicosan-4-yl dihydrogen phosphate?
The canonical SMILES for henicosan-4-yl dihydrogen phosphate is CCCCCCCCCCCCCCCCCC(CCC)OP(=O)(O)O.
What is the InChIKey of henicosan-4-yl dihydrogen phosphate?
The InChIKey is BMIVXHDQHNJHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(19-4-2)25-26(22,23)24/h21H,3-20H2,1-2H3,(H2,22,23,24).
What are the key properties of henicosan-4-yl dihydrogen phosphate?
henicosan-4-yl dihydrogen phosphate has a molecular weight of 392.56 g/mol, XLogP of 7.53, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for henicosan-4-yl dihydrogen phosphate is sourced from PubChem (CID 175269897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).