3-[butyl(octoxy)phosphoryl]oxypropylbenzene

C21H37O3P — CID 91710244

IUPAC3-[butyl(octoxy)phosphoryl]oxypropylbenzene
SMILESCCCCCCCCOP(=O)(CCCC)OCCCc1ccccc1
InChIInChI=1S/C21H37O3P/c1-3-5-7-8-9-13-18-23-25(22,20-6-4-2)24-19-14-17-21-15-11-10-12-16-21/h10-12,15-16H,3-9,13-14,17-20H2,1-2H3
InChIKeyFNBQBMPMYCEJCD-UHFFFAOYSA-N
MW368.50 g/mol
LogP7.01
Rot. Bonds16

About 3-[butyl(octoxy)phosphoryl]oxypropylbenzene

3-[butyl(octoxy)phosphoryl]oxypropylbenzene (PubChem CID 91710244) has the molecular formula C21H37O3P and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-[butyl(octoxy)phosphoryl]oxypropylbenzene.

Molecular Properties

Compound Name3-[butyl(octoxy)phosphoryl]oxypropylbenzene
PubChem CID91710244
Molecular FormulaC21H37O3P
Molecular Weight368.50 g/mol
Exact Mass368.25
IUPAC Name3-[butyl(octoxy)phosphoryl]oxypropylbenzene
SMILESCCCCCCCCOP(=O)(CCCC)OCCCc1ccccc1
InChIInChI=1S/C21H37O3P/c1-3-5-7-8-9-13-18-23-25(22,20-6-4-2)24-19-14-17-21-15-11-10-12-16-21/h10-12,15-16H,3-9,13-14,17-20H2,1-2H3
InChIKeyFNBQBMPMYCEJCD-UHFFFAOYSA-N
XLogP7.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148
3-decoxypropylbenzene
CID 150065328
1-dioctoxyphosphoryldecane
CID 141369437
1-didecoxyphosphoryltetradecane
CID 151616748
1-dihexoxyphosphoryltetradecane
CID 151638840
1-diheptoxyphosphoryloctadecane
CID 153322672
1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene
CID 6425176
5-pentoxypentylbenzene
CID 19046566
4-octadecoxybutylbenzene
CID 70977182

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(octoxy)phosphoryl]oxypropylbenzene?
The IUPAC name of 3-[butyl(octoxy)phosphoryl]oxypropylbenzene (CID 91710244) is 3-[butyl(octoxy)phosphoryl]oxypropylbenzene.
What is the SMILES notation for 3-[butyl(octoxy)phosphoryl]oxypropylbenzene?
The canonical SMILES for 3-[butyl(octoxy)phosphoryl]oxypropylbenzene is CCCCCCCCOP(=O)(CCCC)OCCCc1ccccc1.
What is the InChIKey of 3-[butyl(octoxy)phosphoryl]oxypropylbenzene?
The InChIKey is FNBQBMPMYCEJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37O3P/c1-3-5-7-8-9-13-18-23-25(22,20-6-4-2)24-19-14-17-21-15-11-10-12-16-21/h10-12,15-16H,3-9,13-14,17-20H2,1-2H3.
What are the key properties of 3-[butyl(octoxy)phosphoryl]oxypropylbenzene?
3-[butyl(octoxy)phosphoryl]oxypropylbenzene has a molecular weight of 368.50 g/mol, XLogP of 7.01, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(octoxy)phosphoryl]oxypropylbenzene is sourced from PubChem (CID 91710244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).