1-hexoxyethyl (4-methylphenyl) phenyl phosphate

C21H29O5P — CID 126569405

IUPAC1-hexoxyethyl (4-methylphenyl) phenyl phosphate
SMILESCCCCCCOC(C)OP(=O)(Oc1ccccc1)Oc1ccc(C)cc1
InChIInChI=1S/C21H29O5P/c1-4-5-6-10-17-23-19(3)24-27(22,25-20-11-8-7-9-12-20)26-21-15-13-18(2)14-16-21/h7-9,11-16,19H,4-6,10,17H2,1-3H3
InChIKeyDSSQQLIBEJOHQH-UHFFFAOYSA-N
MW392.43 g/mol
LogP6.52
Rot. Bonds12

About 1-hexoxyethyl (4-methylphenyl) phenyl phosphate

1-hexoxyethyl (4-methylphenyl) phenyl phosphate (PubChem CID 126569405) has the molecular formula C21H29O5P and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-hexoxyethyl (4-methylphenyl) phenyl phosphate.

Molecular Properties

Compound Name1-hexoxyethyl (4-methylphenyl) phenyl phosphate
PubChem CID126569405
Molecular FormulaC21H29O5P
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name1-hexoxyethyl (4-methylphenyl) phenyl phosphate
SMILESCCCCCCOC(C)OP(=O)(Oc1ccccc1)Oc1ccc(C)cc1
InChIInChI=1S/C21H29O5P/c1-4-5-6-10-17-23-19(3)24-27(22,25-20-11-8-7-9-12-20)26-21-15-13-18(2)14-16-21/h7-9,11-16,19H,4-6,10,17H2,1-3H3
InChIKeyDSSQQLIBEJOHQH-UHFFFAOYSA-N
XLogP6.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) 2-nonoxyethyl phenyl phosphate
CID 69156969
didodecyl (4-methylphenyl) phosphate
CID 22637276
hexyl diphenyl phosphate
CID 13389453
heptyl pentyl phenyl phosphate
CID 21454681
8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate
CID 118862448
1-(1-butoxyethoxy)-4-methylbenzene
CID 91451977
dihexan-2-yl phenyl phosphate
CID 68798686
hexyl phenyl hydrogen phosphate
CID 66863526
bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate
CID 163260181
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
1-[amino(phenoxy)phosphoryl]oxy-4-hexoxybenzene
CID 67856737
octadecyl phenyl phosphono phosphate
CID 174802974

Frequently Asked Questions

What is the IUPAC name of 1-hexoxyethyl (4-methylphenyl) phenyl phosphate?
The IUPAC name of 1-hexoxyethyl (4-methylphenyl) phenyl phosphate (CID 126569405) is 1-hexoxyethyl (4-methylphenyl) phenyl phosphate.
What is the SMILES notation for 1-hexoxyethyl (4-methylphenyl) phenyl phosphate?
The canonical SMILES for 1-hexoxyethyl (4-methylphenyl) phenyl phosphate is CCCCCCOC(C)OP(=O)(Oc1ccccc1)Oc1ccc(C)cc1.
What is the InChIKey of 1-hexoxyethyl (4-methylphenyl) phenyl phosphate?
The InChIKey is DSSQQLIBEJOHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29O5P/c1-4-5-6-10-17-23-19(3)24-27(22,25-20-11-8-7-9-12-20)26-21-15-13-18(2)14-16-21/h7-9,11-16,19H,4-6,10,17H2,1-3H3.
What are the key properties of 1-hexoxyethyl (4-methylphenyl) phenyl phosphate?
1-hexoxyethyl (4-methylphenyl) phenyl phosphate has a molecular weight of 392.43 g/mol, XLogP of 6.52, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxyethyl (4-methylphenyl) phenyl phosphate is sourced from PubChem (CID 126569405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).