2-ethylhexyl octan-2-yl phosphate

C16H34O4P- — CID 18459399

IUPAC2-ethylhexyl octan-2-yl phosphate
SMILESCCCCCCC(C)OP(=O)([O-])OCC(CC)CCCC
InChIInChI=1S/C16H35O4P/c1-5-8-10-11-12-15(4)20-21(17,18)19-14-16(7-3)13-9-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)/p-1
InChIKeyPORUXILXMHXZTJ-UHFFFAOYSA-M
MW321.42 g/mol
LogP5.06
Rot. Bonds14

About 2-ethylhexyl octan-2-yl phosphate

2-ethylhexyl octan-2-yl phosphate (PubChem CID 18459399) has the molecular formula C16H34O4P- and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-ethylhexyl octan-2-yl phosphate.

Molecular Properties

Compound Name2-ethylhexyl octan-2-yl phosphate
PubChem CID18459399
Molecular FormulaC16H34O4P-
Molecular Weight321.42 g/mol
Exact Mass321.22
IUPAC Name2-ethylhexyl octan-2-yl phosphate
SMILESCCCCCCC(C)OP(=O)([O-])OCC(CC)CCCC
InChIInChI=1S/C16H35O4P/c1-5-8-10-11-12-15(4)20-21(17,18)19-14-16(7-3)13-9-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)/p-1
InChIKeyPORUXILXMHXZTJ-UHFFFAOYSA-M
XLogP5.06
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

bis(2-ethylhexyl octan-2-yl phosphate);nickel(2+)
CID 87135845
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 2-ethylhexyl octan-2-yl phosphate?
The IUPAC name of 2-ethylhexyl octan-2-yl phosphate (CID 18459399) is 2-ethylhexyl octan-2-yl phosphate.
What is the SMILES notation for 2-ethylhexyl octan-2-yl phosphate?
The canonical SMILES for 2-ethylhexyl octan-2-yl phosphate is CCCCCCC(C)OP(=O)([O-])OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl octan-2-yl phosphate?
The InChIKey is PORUXILXMHXZTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H35O4P/c1-5-8-10-11-12-15(4)20-21(17,18)19-14-16(7-3)13-9-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)/p-1.
What are the key properties of 2-ethylhexyl octan-2-yl phosphate?
2-ethylhexyl octan-2-yl phosphate has a molecular weight of 321.42 g/mol, XLogP of 5.06, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl octan-2-yl phosphate is sourced from PubChem (CID 18459399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).