dodecylperoxy dihydrogen phosphate

C12H27O6P — CID 54416216

IUPACdodecylperoxy dihydrogen phosphate
SMILESCCCCCCCCCCCCOOOP(=O)(O)O
InChIInChI=1S/C12H27O6P/c1-2-3-4-5-6-7-8-9-10-11-12-16-17-18-19(13,14)15/h2-12H2,1H3,(H2,13,14,15)
InChIKeyVXPKNDNAYQUUEA-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.88
Rot. Bonds14

About dodecylperoxy dihydrogen phosphate

dodecylperoxy dihydrogen phosphate (PubChem CID 54416216) has the molecular formula C12H27O6P and a molecular weight of 298.32 g/mol. Its IUPAC name is dodecylperoxy dihydrogen phosphate.

Molecular Properties

Compound Namedodecylperoxy dihydrogen phosphate
PubChem CID54416216
Molecular FormulaC12H27O6P
Molecular Weight298.32 g/mol
Exact Mass298.15
IUPAC Namedodecylperoxy dihydrogen phosphate
SMILESCCCCCCCCCCCCOOOP(=O)(O)O
InChIInChI=1S/C12H27O6P/c1-2-3-4-5-6-7-8-9-10-11-12-16-17-18-19(13,14)15/h2-12H2,1H3,(H2,13,14,15)
InChIKeyVXPKNDNAYQUUEA-UHFFFAOYSA-N
XLogP3.88
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

CID 175712866
CID 175712866
sodium;hexadecoxy dihydrogen phosphate;2-methanidylpropane
CID 170334823
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
octatriacontyl dihydrogen phosphate
CID 140979287
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
decoxy ethyl hydrogen phosphate
CID 150858602
1-butylperoxyperoxynonane
CID 90169675
1-butoxyperoxynonane
CID 90110144
iron;octadecyl dihydrogen phosphate
CID 175059517
hexyl dihydrogen phosphate;neodymium
CID 174801976
dodecyl dihydrogen phosphate;indigane
CID 173026750

Frequently Asked Questions

What is the IUPAC name of dodecylperoxy dihydrogen phosphate?
The IUPAC name of dodecylperoxy dihydrogen phosphate (CID 54416216) is dodecylperoxy dihydrogen phosphate.
What is the SMILES notation for dodecylperoxy dihydrogen phosphate?
The canonical SMILES for dodecylperoxy dihydrogen phosphate is CCCCCCCCCCCCOOOP(=O)(O)O.
What is the InChIKey of dodecylperoxy dihydrogen phosphate?
The InChIKey is VXPKNDNAYQUUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O6P/c1-2-3-4-5-6-7-8-9-10-11-12-16-17-18-19(13,14)15/h2-12H2,1H3,(H2,13,14,15).
What are the key properties of dodecylperoxy dihydrogen phosphate?
dodecylperoxy dihydrogen phosphate has a molecular weight of 298.32 g/mol, XLogP of 3.88, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecylperoxy dihydrogen phosphate is sourced from PubChem (CID 54416216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).