benzyl hexadecyl methyl phosphate

C24H43O4P — CID 57042032

IUPACbenzyl hexadecyl methyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(OC)OCc1ccccc1
InChIInChI=1S/C24H43O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27-29(25,26-2)28-23-24-20-17-16-18-21-24/h16-18,20-21H,3-15,19,22-23H2,1-2H3
InChIKeyUUIASDNUOMIGOP-UHFFFAOYSA-N
MW426.58 g/mol
LogP8.46
Rot. Bonds20

About benzyl hexadecyl methyl phosphate

benzyl hexadecyl methyl phosphate (PubChem CID 57042032) has the molecular formula C24H43O4P and a molecular weight of 426.58 g/mol. Its IUPAC name is benzyl hexadecyl methyl phosphate.

Molecular Properties

Compound Namebenzyl hexadecyl methyl phosphate
PubChem CID57042032
Molecular FormulaC24H43O4P
Molecular Weight426.58 g/mol
Exact Mass426.29
IUPAC Namebenzyl hexadecyl methyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(OC)OCc1ccccc1
InChIInChI=1S/C24H43O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27-29(25,26-2)28-23-24-20-17-16-18-21-24/h16-18,20-21H,3-15,19,22-23H2,1-2H3
InChIKeyUUIASDNUOMIGOP-UHFFFAOYSA-N
XLogP8.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl hexadecyl methyl phosphate?
The IUPAC name of benzyl hexadecyl methyl phosphate (CID 57042032) is benzyl hexadecyl methyl phosphate.
What is the SMILES notation for benzyl hexadecyl methyl phosphate?
The canonical SMILES for benzyl hexadecyl methyl phosphate is CCCCCCCCCCCCCCCCOP(=O)(OC)OCc1ccccc1.
What is the InChIKey of benzyl hexadecyl methyl phosphate?
The InChIKey is UUIASDNUOMIGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27-29(25,26-2)28-23-24-20-17-16-18-21-24/h16-18,20-21H,3-15,19,22-23H2,1-2H3.
What are the key properties of benzyl hexadecyl methyl phosphate?
benzyl hexadecyl methyl phosphate has a molecular weight of 426.58 g/mol, XLogP of 8.46, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl hexadecyl methyl phosphate is sourced from PubChem (CID 57042032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).