3-[bromo-(2-hydroxyethyl)-octyl-(3-phenylpropyl)-λ5-phosphanyl]propan-1-ol

C22H40BrO2P — CID 139658554

IUPAC3-[bromo-(2-hydroxyethyl)-octyl-(3-phenylpropyl)-λ5-phosphanyl]propan-1-ol
SMILESCCCCCCCCP(Br)(CCO)(CCCO)CCCc1ccccc1
InChIInChI=1S/C22H40BrO2P/c1-2-3-4-5-6-10-18-26(23,21-17-25,20-12-16-24)19-11-15-22-13-8-7-9-14-22/h7-9,13-14,24-25H,2-6,10-12,15-21H2,1H3
InChIKeyOFGQAVMVDRFKHE-UHFFFAOYSA-N
MW447.44 g/mol
LogP6.22
Rot. Bonds16

About 3-[bromo-(2-hydroxyethyl)-octyl-(3-phenylpropyl)-λ5-phosphanyl]propan-1-ol

3-[bromo-(2-hydroxyethyl)-octyl-(3-phenylpropyl)-λ5-phosphanyl]propan-1-ol (PubChem CID 139658554) has the molecular formula C22H40BrO2P and a molecular weight of 447.44 g/mol. Its IUPAC name is 3-[bromo-(2-hydroxyethyl)-octyl-(3-phenylpropyl)-λ5-phosphanyl]propan-1-ol.

Molecular Properties

Compound Name3-[bromo-(2-hydroxyethyl)-octyl-(3-phenylpropyl)-λ5-phosphanyl]propan-1-ol
PubChem CID139658554
Molecular FormulaC22H40BrO2P
Molecular Weight447.44 g/mol
Exact Mass446.19
IUPAC Name3-[bromo-(2-hydroxyethyl)-octyl-(3-phenylpropyl)-λ5-phosphanyl]propan-1-ol
SMILESCCCCCCCCP(Br)(CCO)(CCCO)CCCc1ccccc1
InChIInChI=1S/C22H40BrO2P/c1-2-3-4-5-6-10-18-26(23,21-17-25,20-12-16-24)19-11-15-22-13-8-7-9-14-22/h7-9,13-14,24-25H,2-6,10-12,15-21H2,1H3
InChIKeyOFGQAVMVDRFKHE-UHFFFAOYSA-N
XLogP6.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

dibenzyl-bromo-didodecyl-λ5-phosphane
CID 140528034
hexylbenzene;hydrogen peroxide
CID 90001206
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489
4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol
CID 157211945
CID 70103153
CID 70103153

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(2-hydroxyethyl)-octyl-(3-phenylpropyl)-λ5-phosphanyl]propan-1-ol?
The IUPAC name of 3-[bromo-(2-hydroxyethyl)-octyl-(3-phenylpropyl)-λ5-phosphanyl]propan-1-ol (CID 139658554) is 3-[bromo-(2-hydroxyethyl)-octyl-(3-phenylpropyl)-λ5-phosphanyl]propan-1-ol.
What is the SMILES notation for 3-[bromo-(2-hydroxyethyl)-octyl-(3-phenylpropyl)-λ5-phosphanyl]propan-1-ol?
The canonical SMILES for 3-[bromo-(2-hydroxyethyl)-octyl-(3-phenylpropyl)-λ5-phosphanyl]propan-1-ol is CCCCCCCCP(Br)(CCO)(CCCO)CCCc1ccccc1.
What is the InChIKey of 3-[bromo-(2-hydroxyethyl)-octyl-(3-phenylpropyl)-λ5-phosphanyl]propan-1-ol?
The InChIKey is OFGQAVMVDRFKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40BrO2P/c1-2-3-4-5-6-10-18-26(23,21-17-25,20-12-16-24)19-11-15-22-13-8-7-9-14-22/h7-9,13-14,24-25H,2-6,10-12,15-21H2,1H3.
What are the key properties of 3-[bromo-(2-hydroxyethyl)-octyl-(3-phenylpropyl)-λ5-phosphanyl]propan-1-ol?
3-[bromo-(2-hydroxyethyl)-octyl-(3-phenylpropyl)-λ5-phosphanyl]propan-1-ol has a molecular weight of 447.44 g/mol, XLogP of 6.22, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(2-hydroxyethyl)-octyl-(3-phenylpropyl)-λ5-phosphanyl]propan-1-ol is sourced from PubChem (CID 139658554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).