dihexan-2-yl phosphate;zinc

C12H26O4PZn- — CID 140567710

IUPACdihexan-2-yl phosphate;zinc
SMILESCCCCC(C)OP(=O)([O-])OC(C)CCCC.[Zn]
InChIInChI=1S/C12H27O4P.Zn/c1-5-7-9-11(3)15-17(13,14)16-12(4)10-8-6-2;/h11-12H,5-10H2,1-4H3,(H,13,14);/p-1
InChIKeyWJTQIXYJLOBEIA-UHFFFAOYSA-M
MW330.70 g/mol
LogP3.64
Rot. Bonds10

About dihexan-2-yl phosphate;zinc

dihexan-2-yl phosphate;zinc (PubChem CID 140567710) has the molecular formula C12H26O4PZn- and a molecular weight of 330.70 g/mol. Its IUPAC name is dihexan-2-yl phosphate;zinc.

Molecular Properties

Compound Namedihexan-2-yl phosphate;zinc
PubChem CID140567710
Molecular FormulaC12H26O4PZn-
Molecular Weight330.70 g/mol
Exact Mass329.09
IUPAC Namedihexan-2-yl phosphate;zinc
SMILESCCCCC(C)OP(=O)([O-])OC(C)CCCC.[Zn]
InChIInChI=1S/C12H27O4P.Zn/c1-5-7-9-11(3)15-17(13,14)16-12(4)10-8-6-2;/h11-12H,5-10H2,1-4H3,(H,13,14);/p-1
InChIKeyWJTQIXYJLOBEIA-UHFFFAOYSA-M
XLogP3.64
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.70
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dioctan-2-yl phosphate;iron(2+)
CID 157379729
tris(dioctan-2-yl phosphate);neodymium(3+)
CID 22237881
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-di(hexan-2-yl)phosphoryloxyhexane
CID 174842913
bis(2-ethylhexyl octan-2-yl phosphate);nickel(2+)
CID 87135845
butan-2-yl octyl phosphate;zinc
CID 160789065
2-[ethyl(octan-2-yloxy)phosphoryl]oxyoctane
CID 170850980
2-[octan-2-yl(octan-2-yloxy)phosphoryl]oxyoctane
CID 88710365
trizinc;tris(3-methanidylheptane);phosphate
CID 158042505

Frequently Asked Questions

What is the IUPAC name of dihexan-2-yl phosphate;zinc?
The IUPAC name of dihexan-2-yl phosphate;zinc (CID 140567710) is dihexan-2-yl phosphate;zinc.
What is the SMILES notation for dihexan-2-yl phosphate;zinc?
The canonical SMILES for dihexan-2-yl phosphate;zinc is CCCCC(C)OP(=O)([O-])OC(C)CCCC.[Zn].
What is the InChIKey of dihexan-2-yl phosphate;zinc?
The InChIKey is WJTQIXYJLOBEIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H27O4P.Zn/c1-5-7-9-11(3)15-17(13,14)16-12(4)10-8-6-2;/h11-12H,5-10H2,1-4H3,(H,13,14);/p-1.
What are the key properties of dihexan-2-yl phosphate;zinc?
dihexan-2-yl phosphate;zinc has a molecular weight of 330.70 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexan-2-yl phosphate;zinc is sourced from PubChem (CID 140567710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).