[octan-4-yloxy(propoxy)phosphoryl]benzene

C17H29O3P — CID 91723301

IUPAC[octan-4-yloxy(propoxy)phosphoryl]benzene
SMILESCCCCC(CCC)OP(=O)(OCCC)c1ccccc1
InChIInChI=1S/C17H29O3P/c1-4-7-12-16(11-5-2)20-21(18,19-15-6-3)17-13-9-8-10-14-17/h8-10,13-14,16H,4-7,11-12,15H2,1-3H3
InChIKeyPHGLLPGYZMLYSK-UHFFFAOYSA-N
MW312.39 g/mol
LogP5.31
Rot. Bonds11

About [octan-4-yloxy(propoxy)phosphoryl]benzene

[octan-4-yloxy(propoxy)phosphoryl]benzene (PubChem CID 91723301) has the molecular formula C17H29O3P and a molecular weight of 312.39 g/mol. Its IUPAC name is [octan-4-yloxy(propoxy)phosphoryl]benzene.

Molecular Properties

Compound Name[octan-4-yloxy(propoxy)phosphoryl]benzene
PubChem CID91723301
Molecular FormulaC17H29O3P
Molecular Weight312.39 g/mol
Exact Mass312.19
IUPAC Name[octan-4-yloxy(propoxy)phosphoryl]benzene
SMILESCCCCC(CCC)OP(=O)(OCCC)c1ccccc1
InChIInChI=1S/C17H29O3P/c1-4-7-12-16(11-5-2)20-21(18,19-15-6-3)17-13-9-8-10-14-17/h8-10,13-14,16H,4-7,11-12,15H2,1-3H3
InChIKeyPHGLLPGYZMLYSK-UHFFFAOYSA-N
XLogP5.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.39
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dipropoxyphosphorylbenzene
CID 11736632
di(tridecoxy)phosphorylbenzene
CID 87531060
[2-methylpropoxy(tridecoxy)phosphoryl]benzene
CID 91723456
[decoxy(phenyl)phosphoryl]benzene
CID 135066173
[butoxy(fluoro)phosphoryl]benzene
CID 23235617
3-[3-hydroxypropoxy(phenyl)phosphoryl]oxypropan-1-ol
CID 134483895
2-ethylhexoxy(phenyl)phosphinic acid
CID 14299722
ethenyl(octan-4-yloxy)phosphinic acid
CID 88822160
[ethoxy-[ethoxy(phenyl)phosphoryl]oxyphosphoryl]benzene
CID 23415634
[(2S,3R)-1-diphenylphosphoryl-2-trimethylsilyloxyheptan-3-yl]oxy-trimethylsilane
CID 10695952
bis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate
CID 139880754
butyl(phenyl)phosphinate
CID 51386598

Frequently Asked Questions

What is the IUPAC name of [octan-4-yloxy(propoxy)phosphoryl]benzene?
The IUPAC name of [octan-4-yloxy(propoxy)phosphoryl]benzene (CID 91723301) is [octan-4-yloxy(propoxy)phosphoryl]benzene.
What is the SMILES notation for [octan-4-yloxy(propoxy)phosphoryl]benzene?
The canonical SMILES for [octan-4-yloxy(propoxy)phosphoryl]benzene is CCCCC(CCC)OP(=O)(OCCC)c1ccccc1.
What is the InChIKey of [octan-4-yloxy(propoxy)phosphoryl]benzene?
The InChIKey is PHGLLPGYZMLYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29O3P/c1-4-7-12-16(11-5-2)20-21(18,19-15-6-3)17-13-9-8-10-14-17/h8-10,13-14,16H,4-7,11-12,15H2,1-3H3.
What are the key properties of [octan-4-yloxy(propoxy)phosphoryl]benzene?
[octan-4-yloxy(propoxy)phosphoryl]benzene has a molecular weight of 312.39 g/mol, XLogP of 5.31, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [octan-4-yloxy(propoxy)phosphoryl]benzene is sourced from PubChem (CID 91723301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).