pentatriacontyl dihydrogen phosphate

C35H73O4P — CID 164897229

IUPACpentatriacontyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C35H73O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-39-40(36,37)38/h2-35H2,1H3,(H2,36,37,38)
InChIKeyQBGYCWWFMDAZKJ-UHFFFAOYSA-N
MW588.94 g/mol
LogP12.99
Rot. Bonds35

About pentatriacontyl dihydrogen phosphate

pentatriacontyl dihydrogen phosphate (PubChem CID 164897229) has the molecular formula C35H73O4P and a molecular weight of 588.94 g/mol. Its IUPAC name is pentatriacontyl dihydrogen phosphate.

Molecular Properties

Compound Namepentatriacontyl dihydrogen phosphate
PubChem CID164897229
Molecular FormulaC35H73O4P
Molecular Weight588.94 g/mol
Exact Mass588.52
IUPAC Namepentatriacontyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C35H73O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-39-40(36,37)38/h2-35H2,1H3,(H2,36,37,38)
InChIKeyQBGYCWWFMDAZKJ-UHFFFAOYSA-N
XLogP12.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.94
LogP ≤ 512.99
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

octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
iron;octadecyl dihydrogen phosphate
CID 175059517
hexyl dihydrogen phosphate;neodymium
CID 174801976
dodecyl dihydrogen phosphate;indigane
CID 173026750
azane;octadecyl dihydrogen phosphate
CID 87905459
CID 170842594
CID 170842594
alumane;tridecyl dihydrogen phosphate
CID 173322009
CID 170843971
CID 170843971
ethanol;hexadecyl dihydrogen phosphate
CID 174523308
sodium;hydride;tetradecyl dihydrogen phosphate
CID 173022959

Frequently Asked Questions

What is the IUPAC name of pentatriacontyl dihydrogen phosphate?
The IUPAC name of pentatriacontyl dihydrogen phosphate (CID 164897229) is pentatriacontyl dihydrogen phosphate.
What is the SMILES notation for pentatriacontyl dihydrogen phosphate?
The canonical SMILES for pentatriacontyl dihydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O.
What is the InChIKey of pentatriacontyl dihydrogen phosphate?
The InChIKey is QBGYCWWFMDAZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H73O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-39-40(36,37)38/h2-35H2,1H3,(H2,36,37,38).
What are the key properties of pentatriacontyl dihydrogen phosphate?
pentatriacontyl dihydrogen phosphate has a molecular weight of 588.94 g/mol, XLogP of 12.99, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentatriacontyl dihydrogen phosphate is sourced from PubChem (CID 164897229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).