dioctan-2-yl phosphate;iron(2+)

C16H34FeO4P+ — CID 157379729

IUPACdioctan-2-yl phosphate;iron(2+)
SMILESCCCCCCC(C)OP(=O)([O-])OC(C)CCCCCC.[Fe+2]
InChIInChI=1S/C16H35O4P.Fe/c1-5-7-9-11-13-15(3)19-21(17,18)20-16(4)14-12-10-8-6-2;/h15-16H,5-14H2,1-4H3,(H,17,18);/q;+2/p-1
InChIKeyBKSUEANLYLXNKV-UHFFFAOYSA-M
MW377.26 g/mol
LogP5.20
Rot. Bonds14

About dioctan-2-yl phosphate;iron(2+)

dioctan-2-yl phosphate;iron(2+) (PubChem CID 157379729) has the molecular formula C16H34FeO4P+ and a molecular weight of 377.26 g/mol. Its IUPAC name is dioctan-2-yl phosphate;iron(2+).

Molecular Properties

Compound Namedioctan-2-yl phosphate;iron(2+)
PubChem CID157379729
Molecular FormulaC16H34FeO4P+
Molecular Weight377.26 g/mol
Exact Mass377.15
IUPAC Namedioctan-2-yl phosphate;iron(2+)
SMILESCCCCCCC(C)OP(=O)([O-])OC(C)CCCCCC.[Fe+2]
InChIInChI=1S/C16H35O4P.Fe/c1-5-7-9-11-13-15(3)19-21(17,18)20-16(4)14-12-10-8-6-2;/h15-16H,5-14H2,1-4H3,(H,17,18);/q;+2/p-1
InChIKeyBKSUEANLYLXNKV-UHFFFAOYSA-M
XLogP5.20
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.26
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 dioctan-2-yl phosphate;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

tris(dioctan-2-yl phosphate);neodymium(3+)
CID 22237881
dihexan-2-yl phosphate;zinc
CID 140567710
nonadecan-2-yl phosphate
CID 21219886
dipotassium;tridecan-2-yl phosphate
CID 139671549
decan-2-yloxy(methyl)phosphinate
CID 170850603
2-ethylhexyl octan-2-yl phosphate
CID 18459399
2-[ethyl(octan-2-yloxy)phosphoryl]oxyoctane
CID 170850980
bis(2-ethylhexyl octan-2-yl phosphate);nickel(2+)
CID 87135845
2-[octan-2-yl(octan-2-yloxy)phosphoryl]oxyoctane
CID 88710365
octan-2-yloxy(propyl)phosphinic acid
CID 87194607
decan-2-yl fluoro hydrogen phosphate
CID 175171865
butyl diheptan-2-yl phosphate
CID 22497679

Frequently Asked Questions

What is the IUPAC name of dioctan-2-yl phosphate;iron(2+)?
The IUPAC name of dioctan-2-yl phosphate;iron(2+) (CID 157379729) is dioctan-2-yl phosphate;iron(2+).
What is the SMILES notation for dioctan-2-yl phosphate;iron(2+)?
The canonical SMILES for dioctan-2-yl phosphate;iron(2+) is CCCCCCC(C)OP(=O)([O-])OC(C)CCCCCC.[Fe+2].
What is the InChIKey of dioctan-2-yl phosphate;iron(2+)?
The InChIKey is BKSUEANLYLXNKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H35O4P.Fe/c1-5-7-9-11-13-15(3)19-21(17,18)20-16(4)14-12-10-8-6-2;/h15-16H,5-14H2,1-4H3,(H,17,18);/q;+2/p-1.
What are the key properties of dioctan-2-yl phosphate;iron(2+)?
dioctan-2-yl phosphate;iron(2+) has a molecular weight of 377.26 g/mol, XLogP of 5.20, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctan-2-yl phosphate;iron(2+) is sourced from PubChem (CID 157379729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).