bromo-[2-(1,3-dioxan-2-yl)ethyl]-trioctyl-λ5-phosphane

C30H62BrO2P — CID 139630309

IUPACbromo-[2-(1,3-dioxan-2-yl)ethyl]-trioctyl-λ5-phosphane
SMILESCCCCCCCCP(Br)(CCCCCCCC)(CCCCCCCC)CCC1OCCCO1
InChIInChI=1S/C30H62BrO2P/c1-4-7-10-13-16-19-26-34(31,27-20-17-14-11-8-5-2,28-21-18-15-12-9-6-3)29-23-30-32-24-22-25-33-30/h30H,4-29H2,1-3H3
InChIKeyADGFIFQBZZCCDW-UHFFFAOYSA-N
MW565.70 g/mol
LogP11.08
Rot. Bonds24

About bromo-[2-(1,3-dioxan-2-yl)ethyl]-trioctyl-λ5-phosphane

bromo-[2-(1,3-dioxan-2-yl)ethyl]-trioctyl-λ5-phosphane (PubChem CID 139630309) has the molecular formula C30H62BrO2P and a molecular weight of 565.70 g/mol. Its IUPAC name is bromo-[2-(1,3-dioxan-2-yl)ethyl]-trioctyl-λ5-phosphane.

Molecular Properties

Compound Namebromo-[2-(1,3-dioxan-2-yl)ethyl]-trioctyl-λ5-phosphane
PubChem CID139630309
Molecular FormulaC30H62BrO2P
Molecular Weight565.70 g/mol
Exact Mass564.37
IUPAC Namebromo-[2-(1,3-dioxan-2-yl)ethyl]-trioctyl-λ5-phosphane
SMILESCCCCCCCCP(Br)(CCCCCCCC)(CCCCCCCC)CCC1OCCCO1
InChIInChI=1S/C30H62BrO2P/c1-4-7-10-13-16-19-26-34(31,27-20-17-14-11-8-5-2,28-21-18-15-12-9-6-3)29-23-30-32-24-22-25-33-30/h30H,4-29H2,1-3H3
InChIKeyADGFIFQBZZCCDW-UHFFFAOYSA-N
XLogP11.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 511.08
H-Bond Donors ≤ 50
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

bromo-(1,3-dioxolan-2-ylmethyl)-trioctyl-λ5-phosphane
CID 139630310
bromo-tetra(tetradecyl)-λ5-phosphane
CID 140527953
bromo-hexyl-trioctyl-λ5-phosphane
CID 140528145
bromo-triheptyl-pentyl-λ5-phosphane
CID 140527924
bromo-tetra(undecyl)-λ5-phosphane
CID 162511876
bromo-didodecyl-dipentyl-λ5-phosphane
CID 140527917
bromo-octadecyl-tripentyl-λ5-phosphane
CID 140527939
bromo(tetrahexadecyl)-lambda5-phosphane
CID 14009065
bromo-triheptyl-hexyl-λ5-phosphane
CID 140528130
2-(2-bromoethyl)-1,3-dioxane;pentane
CID 174799971
bromo-dibutyl-dipentyl-λ5-phosphane
CID 140528033
2-(2-pentylsulfanylethyl)-1,3-dioxane
CID 103912380

Frequently Asked Questions

What is the IUPAC name of bromo-[2-(1,3-dioxan-2-yl)ethyl]-trioctyl-λ5-phosphane?
The IUPAC name of bromo-[2-(1,3-dioxan-2-yl)ethyl]-trioctyl-λ5-phosphane (CID 139630309) is bromo-[2-(1,3-dioxan-2-yl)ethyl]-trioctyl-λ5-phosphane.
What is the SMILES notation for bromo-[2-(1,3-dioxan-2-yl)ethyl]-trioctyl-λ5-phosphane?
The canonical SMILES for bromo-[2-(1,3-dioxan-2-yl)ethyl]-trioctyl-λ5-phosphane is CCCCCCCCP(Br)(CCCCCCCC)(CCCCCCCC)CCC1OCCCO1.
What is the InChIKey of bromo-[2-(1,3-dioxan-2-yl)ethyl]-trioctyl-λ5-phosphane?
The InChIKey is ADGFIFQBZZCCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62BrO2P/c1-4-7-10-13-16-19-26-34(31,27-20-17-14-11-8-5-2,28-21-18-15-12-9-6-3)29-23-30-32-24-22-25-33-30/h30H,4-29H2,1-3H3.
What are the key properties of bromo-[2-(1,3-dioxan-2-yl)ethyl]-trioctyl-λ5-phosphane?
bromo-[2-(1,3-dioxan-2-yl)ethyl]-trioctyl-λ5-phosphane has a molecular weight of 565.70 g/mol, XLogP of 11.08, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[2-(1,3-dioxan-2-yl)ethyl]-trioctyl-λ5-phosphane is sourced from PubChem (CID 139630309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).