(4-methylphenyl) 2-nonoxyethyl phenyl phosphate

C24H35O5P — CID 69156969

IUPAC(4-methylphenyl) 2-nonoxyethyl phenyl phosphate
SMILESCCCCCCCCCOCCOP(=O)(Oc1ccccc1)Oc1ccc(C)cc1
InChIInChI=1S/C24H35O5P/c1-3-4-5-6-7-8-12-19-26-20-21-27-30(25,28-23-13-10-9-11-14-23)29-24-17-15-22(2)16-18-24/h9-11,13-18H,3-8,12,19-21H2,1-2H3
InChIKeyJERRPDRUDGPBSQ-UHFFFAOYSA-N
MW434.51 g/mol
LogP7.34
Rot. Bonds16

About (4-methylphenyl) 2-nonoxyethyl phenyl phosphate

(4-methylphenyl) 2-nonoxyethyl phenyl phosphate (PubChem CID 69156969) has the molecular formula C24H35O5P and a molecular weight of 434.51 g/mol. Its IUPAC name is (4-methylphenyl) 2-nonoxyethyl phenyl phosphate.

Molecular Properties

Compound Name(4-methylphenyl) 2-nonoxyethyl phenyl phosphate
PubChem CID69156969
Molecular FormulaC24H35O5P
Molecular Weight434.51 g/mol
Exact Mass434.22
IUPAC Name(4-methylphenyl) 2-nonoxyethyl phenyl phosphate
SMILESCCCCCCCCCOCCOP(=O)(Oc1ccccc1)Oc1ccc(C)cc1
InChIInChI=1S/C24H35O5P/c1-3-4-5-6-7-8-12-19-26-20-21-27-30(25,28-23-13-10-9-11-14-23)29-24-17-15-22(2)16-18-24/h9-11,13-18H,3-8,12,19-21H2,1-2H3
InChIKeyJERRPDRUDGPBSQ-UHFFFAOYSA-N
XLogP7.34
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 57.34
H-Bond Donors ≤ 50
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

hexyl diphenyl phosphate
CID 13389453
didodecyl (4-methylphenyl) phosphate
CID 22637276
heptyl pentyl phenyl phosphate
CID 21454681
8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate
CID 118862448
1-hexoxyethyl (4-methylphenyl) phenyl phosphate
CID 126569405
octadecyl phenyl phosphono phosphate
CID 174802974
2-[2-(2-ethoxyethoxy)ethoxy]ethyl nonyl phenoxy phosphate
CID 122613247
hexyl phenyl hydrogen phosphate
CID 66863526
(2-butylphenyl) octyl phenyl phosphate
CID 70581057
3-[3-[hydroxy(phenoxy)phosphoryl]oxypropoxy]propyl diphenyl phosphate
CID 175686297
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
2-dodecoxyethoxybenzene
CID 67831231

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-nonoxyethyl phenyl phosphate?
The IUPAC name of (4-methylphenyl) 2-nonoxyethyl phenyl phosphate (CID 69156969) is (4-methylphenyl) 2-nonoxyethyl phenyl phosphate.
What is the SMILES notation for (4-methylphenyl) 2-nonoxyethyl phenyl phosphate?
The canonical SMILES for (4-methylphenyl) 2-nonoxyethyl phenyl phosphate is CCCCCCCCCOCCOP(=O)(Oc1ccccc1)Oc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl) 2-nonoxyethyl phenyl phosphate?
The InChIKey is JERRPDRUDGPBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35O5P/c1-3-4-5-6-7-8-12-19-26-20-21-27-30(25,28-23-13-10-9-11-14-23)29-24-17-15-22(2)16-18-24/h9-11,13-18H,3-8,12,19-21H2,1-2H3.
What are the key properties of (4-methylphenyl) 2-nonoxyethyl phenyl phosphate?
(4-methylphenyl) 2-nonoxyethyl phenyl phosphate has a molecular weight of 434.51 g/mol, XLogP of 7.34, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-nonoxyethyl phenyl phosphate is sourced from PubChem (CID 69156969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).