bis(2-ethylhexyl) hydrogen phosphate;[2-ethylhexyl(phenoxy)phosphoryl]oxybenzene;[octyl(phenoxy)phosphoryl]oxybenzene;tributyl phosphate

C68H116O14P4 — CID 159422230

IUPACbis(2-ethylhexyl) hydrogen phosphate;[2-ethylhexyl(phenoxy)phosphoryl]oxybenzene;[octyl(phenoxy)phosphoryl]oxybenzene;tributyl phosphate
SMILESCCCCC(CC)COP(=O)(O)OCC(CC)CCCC.CCCCC(CC)CP(=O)(Oc1ccccc1)Oc1ccccc1.CCCCCCCCP(=O)(Oc1ccccc1)Oc1ccccc1.CCCCOP(=O)(OCCCC)OCCCC
InChIInChI=1S/2C20H27O3P.C16H35O4P.C12H27O4P/c1-3-5-12-18(4-2)17-24(21,22-19-13-8-6-9-14-19)23-20-15-10-7-11-16-20;1-2-3-4-5-6-13-18-24(21,22-19-14-9-7-10-15-19)23-20-16-11-8-12-17-20;1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h6-11,13-16,18H,3-5,12,17H2,1-2H3;7-12,14-17H,2-6,13,18H2,1H3;15-16H,5-14H2,1-4H3,(H,17,18);4-12H2,1-3H3
InChIKeyLPXFSYBPSSMUAU-UHFFFAOYSA-N
MW1281.56 g/mol
LogP23.35
Rot. Bonds47

About bis(2-ethylhexyl) hydrogen phosphate;[2-ethylhexyl(phenoxy)phosphoryl]oxybenzene;[octyl(phenoxy)phosphoryl]oxybenzene;tributyl phosphate

bis(2-ethylhexyl) hydrogen phosphate;[2-ethylhexyl(phenoxy)phosphoryl]oxybenzene;[octyl(phenoxy)phosphoryl]oxybenzene;tributyl phosphate (PubChem CID 159422230) has the molecular formula C68H116O14P4 and a molecular weight of 1281.56 g/mol. Its IUPAC name is bis(2-ethylhexyl) hydrogen phosphate;[2-ethylhexyl(phenoxy)phosphoryl]oxybenzene;[octyl(phenoxy)phosphoryl]oxybenzene;tributyl phosphate.

Molecular Properties

Compound Namebis(2-ethylhexyl) hydrogen phosphate;[2-ethylhexyl(phenoxy)phosphoryl]oxybenzene;[octyl(phenoxy)phosphoryl]oxybenzene;tributyl phosphate
PubChem CID159422230
Molecular FormulaC68H116O14P4
Molecular Weight1281.56 g/mol
Exact Mass1280.73
IUPAC Namebis(2-ethylhexyl) hydrogen phosphate;[2-ethylhexyl(phenoxy)phosphoryl]oxybenzene;[octyl(phenoxy)phosphoryl]oxybenzene;tributyl phosphate
SMILESCCCCC(CC)COP(=O)(O)OCC(CC)CCCC.CCCCC(CC)CP(=O)(Oc1ccccc1)Oc1ccccc1.CCCCCCCCP(=O)(Oc1ccccc1)Oc1ccccc1.CCCCOP(=O)(OCCCC)OCCCC
InChIInChI=1S/2C20H27O3P.C16H35O4P.C12H27O4P/c1-3-5-12-18(4-2)17-24(21,22-19-13-8-6-9-14-19)23-20-15-10-7-11-16-20;1-2-3-4-5-6-13-18-24(21,22-19-14-9-7-10-15-19)23-20-16-11-8-12-17-20;1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h6-11,13-16,18H,3-5,12,17H2,1-2H3;7-12,14-17H,2-6,13,18H2,1H3;15-16H,5-14H2,1-4H3,(H,17,18);4-12H2,1-3H3
InChIKeyLPXFSYBPSSMUAU-UHFFFAOYSA-N
XLogP23.35
TPSA171.58 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds47
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.56
LogP ≤ 523.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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 diphenyl phosphate;phosphoric acid
CID 172820434
1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene
CID 87276714
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate
CID 100928697
[2-ethylhexoxy(tetradecyl)phosphoryl]benzene
CID 70125181
hexyl phenyl hydrogen phosphate
CID 66863526
2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid
CID 67913752
heptyl pentyl phenyl phosphate
CID 21454681
hexyl diphenyl phosphate
CID 13389453
azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
2-ethylhexoxy(phenyl)phosphinic acid
CID 14299722
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) hydrogen phosphate;[2-ethylhexyl(phenoxy)phosphoryl]oxybenzene;[octyl(phenoxy)phosphoryl]oxybenzene;tributyl phosphate?
The IUPAC name of bis(2-ethylhexyl) hydrogen phosphate;[2-ethylhexyl(phenoxy)phosphoryl]oxybenzene;[octyl(phenoxy)phosphoryl]oxybenzene;tributyl phosphate (CID 159422230) is bis(2-ethylhexyl) hydrogen phosphate;[2-ethylhexyl(phenoxy)phosphoryl]oxybenzene;[octyl(phenoxy)phosphoryl]oxybenzene;tributyl phosphate.
What is the SMILES notation for bis(2-ethylhexyl) hydrogen phosphate;[2-ethylhexyl(phenoxy)phosphoryl]oxybenzene;[octyl(phenoxy)phosphoryl]oxybenzene;tributyl phosphate?
The canonical SMILES for bis(2-ethylhexyl) hydrogen phosphate;[2-ethylhexyl(phenoxy)phosphoryl]oxybenzene;[octyl(phenoxy)phosphoryl]oxybenzene;tributyl phosphate is CCCCC(CC)COP(=O)(O)OCC(CC)CCCC.CCCCC(CC)CP(=O)(Oc1ccccc1)Oc1ccccc1.CCCCCCCCP(=O)(Oc1ccccc1)Oc1ccccc1.CCCCOP(=O)(OCCCC)OCCCC.
What is the InChIKey of bis(2-ethylhexyl) hydrogen phosphate;[2-ethylhexyl(phenoxy)phosphoryl]oxybenzene;[octyl(phenoxy)phosphoryl]oxybenzene;tributyl phosphate?
The InChIKey is LPXFSYBPSSMUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H27O3P.C16H35O4P.C12H27O4P/c1-3-5-12-18(4-2)17-24(21,22-19-13-8-6-9-14-19)23-20-15-10-7-11-16-20;1-2-3-4-5-6-13-18-24(21,22-19-14-9-7-10-15-19)23-20-16-11-8-12-17-20;1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h6-11,13-16,18H,3-5,12,17H2,1-2H3;7-12,14-17H,2-6,13,18H2,1H3;15-16H,5-14H2,1-4H3,(H,17,18);4-12H2,1-3H3.
What are the key properties of bis(2-ethylhexyl) hydrogen phosphate;[2-ethylhexyl(phenoxy)phosphoryl]oxybenzene;[octyl(phenoxy)phosphoryl]oxybenzene;tributyl phosphate?
bis(2-ethylhexyl) hydrogen phosphate;[2-ethylhexyl(phenoxy)phosphoryl]oxybenzene;[octyl(phenoxy)phosphoryl]oxybenzene;tributyl phosphate has a molecular weight of 1281.56 g/mol, XLogP of 23.35, 47 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) hydrogen phosphate;[2-ethylhexyl(phenoxy)phosphoryl]oxybenzene;[octyl(phenoxy)phosphoryl]oxybenzene;tributyl phosphate is sourced from PubChem (CID 159422230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).