bis[bis(2-ethylhexoxy)phosphoryl] benzene-1,3-dicarboxylate

C40H72O10P2 — CID 87200738

IUPACbis[bis(2-ethylhexoxy)phosphoryl] benzene-1,3-dicarboxylate
SMILESCCCCC(CC)COP(=O)(OCC(CC)CCCC)OC(=O)c1cccc(C(=O)OP(=O)(OCC(CC)CCCC)OCC(CC)CCCC)c1
InChIInChI=1S/C40H72O10P2/c1-9-17-22-33(13-5)29-45-51(43,46-30-34(14-6)23-18-10-2)49-39(41)37-26-21-27-38(28-37)40(42)50-52(44,47-31-35(15-7)24-19-11-3)48-32-36(16-8)25-20-12-4/h21,26-28,33-36H,9-20,22-25,29-32H2,1-8H3
InChIKeyRWFXLQBKJCVTTJ-UHFFFAOYSA-N
MW774.95 g/mol
LogP13.15
Rot. Bonds32

About bis[bis(2-ethylhexoxy)phosphoryl] benzene-1,3-dicarboxylate

bis[bis(2-ethylhexoxy)phosphoryl] benzene-1,3-dicarboxylate (PubChem CID 87200738) has the molecular formula C40H72O10P2 and a molecular weight of 774.95 g/mol. Its IUPAC name is bis[bis(2-ethylhexoxy)phosphoryl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[bis(2-ethylhexoxy)phosphoryl] benzene-1,3-dicarboxylate
PubChem CID87200738
Molecular FormulaC40H72O10P2
Molecular Weight774.95 g/mol
Exact Mass774.46
IUPAC Namebis[bis(2-ethylhexoxy)phosphoryl] benzene-1,3-dicarboxylate
SMILESCCCCC(CC)COP(=O)(OCC(CC)CCCC)OC(=O)c1cccc(C(=O)OP(=O)(OCC(CC)CCCC)OCC(CC)CCCC)c1
InChIInChI=1S/C40H72O10P2/c1-9-17-22-33(13-5)29-45-51(43,46-30-34(14-6)23-18-10-2)49-39(41)37-26-21-27-38(28-37)40(42)50-52(44,47-31-35(15-7)24-19-11-3)48-32-36(16-8)25-20-12-4/h21,26-28,33-36H,9-20,22-25,29-32H2,1-8H3
InChIKeyRWFXLQBKJCVTTJ-UHFFFAOYSA-N
XLogP13.15
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.95
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate
CID 20610367
2-ethylhexyl 3-(dimethylamino)benzoate
CID 141093036
2-ethylhexyl diphenyl phosphate;phosphoric acid
CID 172820434
2-ethylhexoxy(phenyl)phosphinic acid
CID 14299722
bis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate
CID 69419554
2-(2-ethylhexoxy)ethyl 3-methylbenzenecarboperoxoate
CID 173267241
benzoic acid;2-ethylhexyl benzoate
CID 90214866
3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91735522
2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid
CID 67913752
2-ethylhexyl bis(2-ethylhexoxy)phosphorylformate
CID 54560727
1-O-butyl 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;3-O-(2-ethylhexyl) 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-(2-ethylhexyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-(7-methyloctyl) 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate
CID 158448860
3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724448

Frequently Asked Questions

What is the IUPAC name of bis[bis(2-ethylhexoxy)phosphoryl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[bis(2-ethylhexoxy)phosphoryl] benzene-1,3-dicarboxylate (CID 87200738) is bis[bis(2-ethylhexoxy)phosphoryl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[bis(2-ethylhexoxy)phosphoryl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[bis(2-ethylhexoxy)phosphoryl] benzene-1,3-dicarboxylate is CCCCC(CC)COP(=O)(OCC(CC)CCCC)OC(=O)c1cccc(C(=O)OP(=O)(OCC(CC)CCCC)OCC(CC)CCCC)c1.
What is the InChIKey of bis[bis(2-ethylhexoxy)phosphoryl] benzene-1,3-dicarboxylate?
The InChIKey is RWFXLQBKJCVTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72O10P2/c1-9-17-22-33(13-5)29-45-51(43,46-30-34(14-6)23-18-10-2)49-39(41)37-26-21-27-38(28-37)40(42)50-52(44,47-31-35(15-7)24-19-11-3)48-32-36(16-8)25-20-12-4/h21,26-28,33-36H,9-20,22-25,29-32H2,1-8H3.
What are the key properties of bis[bis(2-ethylhexoxy)phosphoryl] benzene-1,3-dicarboxylate?
bis[bis(2-ethylhexoxy)phosphoryl] benzene-1,3-dicarboxylate has a molecular weight of 774.95 g/mol, XLogP of 13.15, 32 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[bis(2-ethylhexoxy)phosphoryl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 87200738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).