bis(2-ethylhexyl octan-2-yl phosphate);nickel(2+)

C32H68NiO8P2 — CID 87135845

IUPACbis(2-ethylhexyl octan-2-yl phosphate);nickel(2+)
SMILESCCCCCCC(C)OP(=O)([O-])OCC(CC)CCCC.CCCCCCC(C)OP(=O)([O-])OCC(CC)CCCC.[Ni+2]
InChIInChI=1S/2C16H35O4P.Ni/c2*1-5-8-10-11-12-15(4)20-21(17,18)19-14-16(7-3)13-9-6-2;/h2*15-16H,5-14H2,1-4H3,(H,17,18);/q;;+2/p-2
InChIKeyKNFOJOFPZSFXAP-UHFFFAOYSA-L
MW701.53 g/mol
LogP10.12
Rot. Bonds28

About bis(2-ethylhexyl octan-2-yl phosphate);nickel(2+)

bis(2-ethylhexyl octan-2-yl phosphate);nickel(2+) (PubChem CID 87135845) has the molecular formula C32H68NiO8P2 and a molecular weight of 701.53 g/mol. Its IUPAC name is bis(2-ethylhexyl octan-2-yl phosphate);nickel(2+).

Molecular Properties

Compound Namebis(2-ethylhexyl octan-2-yl phosphate);nickel(2+)
PubChem CID87135845
Molecular FormulaC32H68NiO8P2
Molecular Weight701.53 g/mol
Exact Mass700.37
IUPAC Namebis(2-ethylhexyl octan-2-yl phosphate);nickel(2+)
SMILESCCCCCCC(C)OP(=O)([O-])OCC(CC)CCCC.CCCCCCC(C)OP(=O)([O-])OCC(CC)CCCC.[Ni+2]
InChIInChI=1S/2C16H35O4P.Ni/c2*1-5-8-10-11-12-15(4)20-21(17,18)19-14-16(7-3)13-9-6-2;/h2*15-16H,5-14H2,1-4H3,(H,17,18);/q;;+2/p-2
InChIKeyKNFOJOFPZSFXAP-UHFFFAOYSA-L
XLogP10.12
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.53
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl octan-2-yl phosphate
CID 18459399
bis(2-ethylhexyl) phosphate;cobalt
CID 174438001
tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)
CID 18461867
magnesium bis(2-ethylhexyl) phosphate
CID 23071492
dioctan-2-yl phosphate;iron(2+)
CID 157379729
tris(dioctan-2-yl phosphate);neodymium(3+)
CID 22237881
dihexan-2-yl phosphate;zinc
CID 140567710
potassium;bis(2-ethylhexyl) phosphate;urea
CID 174839333
2-hexyloctyl octan-2-yl hydrogen phosphate
CID 139608562
nonadecan-2-yl phosphate
CID 21219886
dipotassium;2-butyldecyl phosphate
CID 172796853
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl octan-2-yl phosphate);nickel(2+)?
The IUPAC name of bis(2-ethylhexyl octan-2-yl phosphate);nickel(2+) (CID 87135845) is bis(2-ethylhexyl octan-2-yl phosphate);nickel(2+).
What is the SMILES notation for bis(2-ethylhexyl octan-2-yl phosphate);nickel(2+)?
The canonical SMILES for bis(2-ethylhexyl octan-2-yl phosphate);nickel(2+) is CCCCCCC(C)OP(=O)([O-])OCC(CC)CCCC.CCCCCCC(C)OP(=O)([O-])OCC(CC)CCCC.[Ni+2].
What is the InChIKey of bis(2-ethylhexyl octan-2-yl phosphate);nickel(2+)?
The InChIKey is KNFOJOFPZSFXAP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H35O4P.Ni/c2*1-5-8-10-11-12-15(4)20-21(17,18)19-14-16(7-3)13-9-6-2;/h2*15-16H,5-14H2,1-4H3,(H,17,18);/q;;+2/p-2.
What are the key properties of bis(2-ethylhexyl octan-2-yl phosphate);nickel(2+)?
bis(2-ethylhexyl octan-2-yl phosphate);nickel(2+) has a molecular weight of 701.53 g/mol, XLogP of 10.12, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl octan-2-yl phosphate);nickel(2+) is sourced from PubChem (CID 87135845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).