bromo-(1,3-dioxolan-2-ylmethyl)-trioctyl-λ5-phosphane

C28H58BrO2P — CID 139630310

IUPACbromo-(1,3-dioxolan-2-ylmethyl)-trioctyl-λ5-phosphane
SMILESCCCCCCCCP(Br)(CCCCCCCC)(CCCCCCCC)CC1OCCO1
InChIInChI=1S/C28H58BrO2P/c1-4-7-10-13-16-19-24-32(29,27-28-30-22-23-31-28,25-20-17-14-11-8-5-2)26-21-18-15-12-9-6-3/h28H,4-27H2,1-3H3
InChIKeyJXQIORRLVOGJJY-UHFFFAOYSA-N
MW537.65 g/mol
LogP10.30
Rot. Bonds23

About bromo-(1,3-dioxolan-2-ylmethyl)-trioctyl-λ5-phosphane

bromo-(1,3-dioxolan-2-ylmethyl)-trioctyl-λ5-phosphane (PubChem CID 139630310) has the molecular formula C28H58BrO2P and a molecular weight of 537.65 g/mol. Its IUPAC name is bromo-(1,3-dioxolan-2-ylmethyl)-trioctyl-λ5-phosphane.

Molecular Properties

Compound Namebromo-(1,3-dioxolan-2-ylmethyl)-trioctyl-λ5-phosphane
PubChem CID139630310
Molecular FormulaC28H58BrO2P
Molecular Weight537.65 g/mol
Exact Mass536.34
IUPAC Namebromo-(1,3-dioxolan-2-ylmethyl)-trioctyl-λ5-phosphane
SMILESCCCCCCCCP(Br)(CCCCCCCC)(CCCCCCCC)CC1OCCO1
InChIInChI=1S/C28H58BrO2P/c1-4-7-10-13-16-19-24-32(29,27-28-30-22-23-31-28,25-20-17-14-11-8-5-2)26-21-18-15-12-9-6-3/h28H,4-27H2,1-3H3
InChIKeyJXQIORRLVOGJJY-UHFFFAOYSA-N
XLogP10.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 510.30
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-[2-(1,3-dioxan-2-yl)ethyl]-trioctyl-λ5-phosphane
CID 139630309
bromo-tetra(tetradecyl)-λ5-phosphane
CID 140527953
bromo-hexyl-trioctyl-λ5-phosphane
CID 140528145
bromo-triheptyl-pentyl-λ5-phosphane
CID 140527924
bromo-didodecyl-dipentyl-λ5-phosphane
CID 140527917
bromo-tetra(undecyl)-λ5-phosphane
CID 162511876
bromo-octadecyl-tripentyl-λ5-phosphane
CID 140527939
bromo(tetrahexadecyl)-lambda5-phosphane
CID 14009065
bromo-triheptyl-hexyl-λ5-phosphane
CID 140528130
tributyl-chloro-(1,3-dioxolan-2-ylmethyl)-λ5-phosphane
CID 135082549
bromo-dibutyl-dipentyl-λ5-phosphane
CID 140528033
2-(35-chloropentatriaconta-12,24-dienyl)-1,3-dioxolane;hexane
CID 68609176

Frequently Asked Questions

What is the IUPAC name of bromo-(1,3-dioxolan-2-ylmethyl)-trioctyl-λ5-phosphane?
The IUPAC name of bromo-(1,3-dioxolan-2-ylmethyl)-trioctyl-λ5-phosphane (CID 139630310) is bromo-(1,3-dioxolan-2-ylmethyl)-trioctyl-λ5-phosphane.
What is the SMILES notation for bromo-(1,3-dioxolan-2-ylmethyl)-trioctyl-λ5-phosphane?
The canonical SMILES for bromo-(1,3-dioxolan-2-ylmethyl)-trioctyl-λ5-phosphane is CCCCCCCCP(Br)(CCCCCCCC)(CCCCCCCC)CC1OCCO1.
What is the InChIKey of bromo-(1,3-dioxolan-2-ylmethyl)-trioctyl-λ5-phosphane?
The InChIKey is JXQIORRLVOGJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58BrO2P/c1-4-7-10-13-16-19-24-32(29,27-28-30-22-23-31-28,25-20-17-14-11-8-5-2)26-21-18-15-12-9-6-3/h28H,4-27H2,1-3H3.
What are the key properties of bromo-(1,3-dioxolan-2-ylmethyl)-trioctyl-λ5-phosphane?
bromo-(1,3-dioxolan-2-ylmethyl)-trioctyl-λ5-phosphane has a molecular weight of 537.65 g/mol, XLogP of 10.30, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-(1,3-dioxolan-2-ylmethyl)-trioctyl-λ5-phosphane is sourced from PubChem (CID 139630310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).