hexoxy(hexyl)phosphinate;iron(2+)

C24H52FeO6P2 — CID 87602875

IUPAChexoxy(hexyl)phosphinate;iron(2+)
SMILESCCCCCCOP(=O)([O-])CCCCCC.CCCCCCOP(=O)([O-])CCCCCC.[Fe+2]
InChIInChI=1S/2C12H27O3P.Fe/c2*1-3-5-7-9-11-15-16(13,14)12-10-8-6-4-2;/h2*3-12H2,1-2H3,(H,13,14);/q;;+2/p-2
InChIKeyVUTDHKQIMOEZAG-UHFFFAOYSA-L
MW554.47 g/mol
LogP7.43
Rot. Bonds22

About hexoxy(hexyl)phosphinate;iron(2+)

hexoxy(hexyl)phosphinate;iron(2+) (PubChem CID 87602875) has the molecular formula C24H52FeO6P2 and a molecular weight of 554.47 g/mol. Its IUPAC name is hexoxy(hexyl)phosphinate;iron(2+).

Molecular Properties

Compound Namehexoxy(hexyl)phosphinate;iron(2+)
PubChem CID87602875
Molecular FormulaC24H52FeO6P2
Molecular Weight554.47 g/mol
Exact Mass554.26
IUPAC Namehexoxy(hexyl)phosphinate;iron(2+)
SMILESCCCCCCOP(=O)([O-])CCCCCC.CCCCCCOP(=O)([O-])CCCCCC.[Fe+2]
InChIInChI=1S/2C12H27O3P.Fe/c2*1-3-5-7-9-11-15-16(13,14)12-10-8-6-4-2;/h2*3-12H2,1-2H3,(H,13,14);/q;;+2/p-2
InChIKeyVUTDHKQIMOEZAG-UHFFFAOYSA-L
XLogP7.43
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.47
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze hexoxy(hexyl)phosphinate;iron(2+) 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

hexoxy(hexyl)phosphinate;nickel(2+)
CID 87135978
sodium octoxy(octyl)phosphinate
CID 139819934
cobalt(3+);hexoxy(hexyl)phosphinate
CID 140747230
2-hydroxyethoxy(tetradecyl)phosphinate
CID 71443061
sodium ethoxy(tridecyl)phosphinate
CID 90661205
diicosyl phosphate
CID 21219883
dipotassium;tetradecyl phosphate
CID 11089999
disodium bis(dioctadecyl phosphate)
CID 172826116
zinc bis(dinonyl phosphate)
CID 87237924
disodium;zinc;bis(hexadecyl phosphate)
CID 71736811
calcium tetradecyl phosphate
CID 172742428
aluminum nonyl phosphate
CID 19089706

Frequently Asked Questions

What is the IUPAC name of hexoxy(hexyl)phosphinate;iron(2+)?
The IUPAC name of hexoxy(hexyl)phosphinate;iron(2+) (CID 87602875) is hexoxy(hexyl)phosphinate;iron(2+).
What is the SMILES notation for hexoxy(hexyl)phosphinate;iron(2+)?
The canonical SMILES for hexoxy(hexyl)phosphinate;iron(2+) is CCCCCCOP(=O)([O-])CCCCCC.CCCCCCOP(=O)([O-])CCCCCC.[Fe+2].
What is the InChIKey of hexoxy(hexyl)phosphinate;iron(2+)?
The InChIKey is VUTDHKQIMOEZAG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H27O3P.Fe/c2*1-3-5-7-9-11-15-16(13,14)12-10-8-6-4-2;/h2*3-12H2,1-2H3,(H,13,14);/q;;+2/p-2.
What are the key properties of hexoxy(hexyl)phosphinate;iron(2+)?
hexoxy(hexyl)phosphinate;iron(2+) has a molecular weight of 554.47 g/mol, XLogP of 7.43, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexoxy(hexyl)phosphinate;iron(2+) is sourced from PubChem (CID 87602875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).