4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate

C27H47O6P — CID 101266594

IUPAC4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OCCCCOC(=O)c1ccccc1
InChIInChI=1S/C27H47O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-32-34(29,30)33-25-20-19-23-31-27(28)26-21-16-15-17-22-26/h15-17,21-22H,2-14,18-20,23-25H2,1H3,(H,29,30)
InChIKeyKFKOKOZAIIZKKF-UHFFFAOYSA-N
MW498.64 g/mol
LogP8.24
Rot. Bonds23

About 4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate

4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate (PubChem CID 101266594) has the molecular formula C27H47O6P and a molecular weight of 498.64 g/mol. Its IUPAC name is 4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate.

Molecular Properties

Compound Name4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate
PubChem CID101266594
Molecular FormulaC27H47O6P
Molecular Weight498.64 g/mol
Exact Mass498.31
IUPAC Name4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OCCCCOC(=O)c1ccccc1
InChIInChI=1S/C27H47O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-32-34(29,30)33-25-20-19-23-31-27(28)26-21-16-15-17-22-26/h15-17,21-22H,2-14,18-20,23-25H2,1H3,(H,29,30)
InChIKeyKFKOKOZAIIZKKF-UHFFFAOYSA-N
XLogP8.24
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.64
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[4-benzoyloxybutoxy(hydroxy)phosphoryl]oxybutyl benzoate
CID 139925277
hexyl benzoate
CID 23235
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
7-phosphonooxyheptyl benzoate
CID 139925266
(111C)butyl benzoate
CID 11994383
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of 4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate?
The IUPAC name of 4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate (CID 101266594) is 4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate.
What is the SMILES notation for 4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate?
The canonical SMILES for 4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate is CCCCCCCCCCCCCCCCOP(=O)(O)OCCCCOC(=O)c1ccccc1.
What is the InChIKey of 4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate?
The InChIKey is KFKOKOZAIIZKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-32-34(29,30)33-25-20-19-23-31-27(28)26-21-16-15-17-22-26/h15-17,21-22H,2-14,18-20,23-25H2,1H3,(H,29,30).
What are the key properties of 4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate?
4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate has a molecular weight of 498.64 g/mol, XLogP of 8.24, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate is sourced from PubChem (CID 101266594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).