8-(1,3-dioxolan-2-yl)octyl-triphenylphosphanium

C29H36O2P+ — CID 58070076

IUPAC8-(1,3-dioxolan-2-yl)octyl-triphenylphosphanium
SMILESc1ccc([P+](CCCCCCCCC2OCCO2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H36O2P/c1(3-14-22-29-30-23-24-31-29)2-4-15-25-32(26-16-8-5-9-17-26,27-18-10-6-11-19-27)28-20-12-7-13-21-28/h5-13,16-21,29H,1-4,14-15,22-25H2/q+1
InChIKeyIAXKMYYJJFFQEY-UHFFFAOYSA-N
MW447.58 g/mol
LogP6.08
Rot. Bonds12

About 8-(1,3-dioxolan-2-yl)octyl-triphenylphosphanium

8-(1,3-dioxolan-2-yl)octyl-triphenylphosphanium (PubChem CID 58070076) has the molecular formula C29H36O2P+ and a molecular weight of 447.58 g/mol. Its IUPAC name is 8-(1,3-dioxolan-2-yl)octyl-triphenylphosphanium.

Molecular Properties

Compound Name8-(1,3-dioxolan-2-yl)octyl-triphenylphosphanium
PubChem CID58070076
Molecular FormulaC29H36O2P+
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name8-(1,3-dioxolan-2-yl)octyl-triphenylphosphanium
SMILESc1ccc([P+](CCCCCCCCC2OCCO2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H36O2P/c1(3-14-22-29-30-23-24-31-29)2-4-15-25-32(26-16-8-5-9-17-26,27-18-10-6-11-19-27)28-20-12-7-13-21-28/h5-13,16-21,29H,1-4,14-15,22-25H2/q+1
InChIKeyIAXKMYYJJFFQEY-UHFFFAOYSA-N
XLogP6.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.08
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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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-dioxolan-2-yl)octyl-triphenylphosphanium?
The IUPAC name of 8-(1,3-dioxolan-2-yl)octyl-triphenylphosphanium (CID 58070076) is 8-(1,3-dioxolan-2-yl)octyl-triphenylphosphanium.
What is the SMILES notation for 8-(1,3-dioxolan-2-yl)octyl-triphenylphosphanium?
The canonical SMILES for 8-(1,3-dioxolan-2-yl)octyl-triphenylphosphanium is c1ccc([P+](CCCCCCCCC2OCCO2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 8-(1,3-dioxolan-2-yl)octyl-triphenylphosphanium?
The InChIKey is IAXKMYYJJFFQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O2P/c1(3-14-22-29-30-23-24-31-29)2-4-15-25-32(26-16-8-5-9-17-26,27-18-10-6-11-19-27)28-20-12-7-13-21-28/h5-13,16-21,29H,1-4,14-15,22-25H2/q+1.
What are the key properties of 8-(1,3-dioxolan-2-yl)octyl-triphenylphosphanium?
8-(1,3-dioxolan-2-yl)octyl-triphenylphosphanium has a molecular weight of 447.58 g/mol, XLogP of 6.08, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-dioxolan-2-yl)octyl-triphenylphosphanium is sourced from PubChem (CID 58070076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).