didodecyl (4-methylphenyl) phosphate

C31H57O4P — CID 22637276

IUPACdidodecyl (4-methylphenyl) phosphate
SMILESCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC)Oc1ccc(C)cc1
InChIInChI=1S/C31H57O4P/c1-4-6-8-10-12-14-16-18-20-22-28-33-36(32,35-31-26-24-30(3)25-27-31)34-29-23-21-19-17-15-13-11-9-7-5-2/h24-27H,4-23,28-29H2,1-3H3
InChIKeyRYSCVIAVOSESIU-UHFFFAOYSA-N
MW524.77 g/mol
LogP11.36
Rot. Bonds26

About didodecyl (4-methylphenyl) phosphate

didodecyl (4-methylphenyl) phosphate (PubChem CID 22637276) has the molecular formula C31H57O4P and a molecular weight of 524.77 g/mol. Its IUPAC name is didodecyl (4-methylphenyl) phosphate.

Molecular Properties

Compound Namedidodecyl (4-methylphenyl) phosphate
PubChem CID22637276
Molecular FormulaC31H57O4P
Molecular Weight524.77 g/mol
Exact Mass524.40
IUPAC Namedidodecyl (4-methylphenyl) phosphate
SMILESCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC)Oc1ccc(C)cc1
InChIInChI=1S/C31H57O4P/c1-4-6-8-10-12-14-16-18-20-22-28-33-36(32,35-31-26-24-30(3)25-27-31)34-29-23-21-19-17-15-13-11-9-7-5-2/h24-27H,4-23,28-29H2,1-3H3
InChIKeyRYSCVIAVOSESIU-UHFFFAOYSA-N
XLogP11.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.77
LogP ≤ 511.36
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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Related Compounds

8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate
CID 118862448
heptyl pentyl phenyl phosphate
CID 21454681
(4-methylphenyl) 2-nonoxyethyl phenyl phosphate
CID 69156969
hexyl diphenyl phosphate
CID 13389453
didecyl (4-nitrophenyl) phosphate
CID 71347067
hexoxy-hydroxy-(4-methylphenoxy)-sulfanylidene-λ5-phosphane
CID 174576787
dodecoxy-hydroxy-(4-methylphenoxy)-sulfanylidene-λ5-phosphane
CID 174560483
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
1-hexoxyethyl (4-methylphenyl) phenyl phosphate
CID 126569405
octadecyl phenyl phosphono phosphate
CID 174802974
dodecyl dioctyl phosphate
CID 57134013

Frequently Asked Questions

What is the IUPAC name of didodecyl (4-methylphenyl) phosphate?
The IUPAC name of didodecyl (4-methylphenyl) phosphate (CID 22637276) is didodecyl (4-methylphenyl) phosphate.
What is the SMILES notation for didodecyl (4-methylphenyl) phosphate?
The canonical SMILES for didodecyl (4-methylphenyl) phosphate is CCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC)Oc1ccc(C)cc1.
What is the InChIKey of didodecyl (4-methylphenyl) phosphate?
The InChIKey is RYSCVIAVOSESIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57O4P/c1-4-6-8-10-12-14-16-18-20-22-28-33-36(32,35-31-26-24-30(3)25-27-31)34-29-23-21-19-17-15-13-11-9-7-5-2/h24-27H,4-23,28-29H2,1-3H3.
What are the key properties of didodecyl (4-methylphenyl) phosphate?
didodecyl (4-methylphenyl) phosphate has a molecular weight of 524.77 g/mol, XLogP of 11.36, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl (4-methylphenyl) phosphate is sourced from PubChem (CID 22637276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).