(2,2-dihexadecyl-1,3-dioxolan-4-yl)methoxy-methylperoxy-oxophosphanium

C37H74O6P+ — CID 167446624

IUPAC(2,2-dihexadecyl-1,3-dioxolan-4-yl)methoxy-methylperoxy-oxophosphanium
SMILESCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)OCC(CO[P+](=O)OOC)O1
InChIInChI=1S/C37H74O6P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(40-34-36(42-37)35-41-44(38)43-39-3)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36H,4-35H2,1-3H3/q+1
InChIKeyKATJGAKUAQGONN-UHFFFAOYSA-N
MW645.97 g/mol
LogP13.09
Rot. Bonds35

About (2,2-dihexadecyl-1,3-dioxolan-4-yl)methoxy-methylperoxy-oxophosphanium

(2,2-dihexadecyl-1,3-dioxolan-4-yl)methoxy-methylperoxy-oxophosphanium (PubChem CID 167446624) has the molecular formula C37H74O6P+ and a molecular weight of 645.97 g/mol. Its IUPAC name is (2,2-dihexadecyl-1,3-dioxolan-4-yl)methoxy-methylperoxy-oxophosphanium.

Molecular Properties

Compound Name(2,2-dihexadecyl-1,3-dioxolan-4-yl)methoxy-methylperoxy-oxophosphanium
PubChem CID167446624
Molecular FormulaC37H74O6P+
Molecular Weight645.97 g/mol
Exact Mass645.52
IUPAC Name(2,2-dihexadecyl-1,3-dioxolan-4-yl)methoxy-methylperoxy-oxophosphanium
SMILESCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)OCC(CO[P+](=O)OOC)O1
InChIInChI=1S/C37H74O6P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(40-34-36(42-37)35-41-44(38)43-39-3)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36H,4-35H2,1-3H3/q+1
InChIKeyKATJGAKUAQGONN-UHFFFAOYSA-N
XLogP13.09
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.97
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2,2-dihexadecyl-1,3-dioxolan-4-yl)methoxy-methylperoxy-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butyl-2,2-dipropyl-1,3-dioxolane
CID 54392878
N,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine
CID 169169928
1-[[2,2-di(nonyl)-1,3-dioxolan-4-yl]methyl]pyrrolidine
CID 13264226
1-[[2,2-di(nonyl)-1,3-dioxolan-4-yl]methyl]piperidine
CID 13264227
(2-ethyl-2-pentyl-1,3-dioxolan-4-yl)methanol
CID 21980
2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane
CID 134393906
4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane
CID 91555215
4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane
CID 76749811
1-[(4S)-2,2-bis[(8Z,10Z)-hexadeca-8,10-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine
CID 46187857
2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
CID 166138255
[(2S,4S)-2-methyl-2-nonyl-1,3-dioxolan-4-yl]methyl carbamate
CID 76959250
2-[2-[(6Z,9Z)-octadeca-6,9-dienyl]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]-1,3-dioxolan-4-yl]ethanol
CID 70807768

Frequently Asked Questions

What is the IUPAC name of (2,2-dihexadecyl-1,3-dioxolan-4-yl)methoxy-methylperoxy-oxophosphanium?
The IUPAC name of (2,2-dihexadecyl-1,3-dioxolan-4-yl)methoxy-methylperoxy-oxophosphanium (CID 167446624) is (2,2-dihexadecyl-1,3-dioxolan-4-yl)methoxy-methylperoxy-oxophosphanium.
What is the SMILES notation for (2,2-dihexadecyl-1,3-dioxolan-4-yl)methoxy-methylperoxy-oxophosphanium?
The canonical SMILES for (2,2-dihexadecyl-1,3-dioxolan-4-yl)methoxy-methylperoxy-oxophosphanium is CCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)OCC(CO[P+](=O)OOC)O1.
What is the InChIKey of (2,2-dihexadecyl-1,3-dioxolan-4-yl)methoxy-methylperoxy-oxophosphanium?
The InChIKey is KATJGAKUAQGONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74O6P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(40-34-36(42-37)35-41-44(38)43-39-3)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36H,4-35H2,1-3H3/q+1.
What are the key properties of (2,2-dihexadecyl-1,3-dioxolan-4-yl)methoxy-methylperoxy-oxophosphanium?
(2,2-dihexadecyl-1,3-dioxolan-4-yl)methoxy-methylperoxy-oxophosphanium has a molecular weight of 645.97 g/mol, XLogP of 13.09, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dihexadecyl-1,3-dioxolan-4-yl)methoxy-methylperoxy-oxophosphanium is sourced from PubChem (CID 167446624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).