[3-[6-(2-ethylhexoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxy-2-phosphonooxypropyl] 5-(2-ethylhexoxy)-5-methyl-4-oxohex-2-enoate

C33H57O12P — CID 123217654

IUPAC[3-[6-(2-ethylhexoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxy-2-phosphonooxypropyl] 5-(2-ethylhexoxy)-5-methyl-4-oxohex-2-enoate
SMILESCCCCC(CC)COC(=O)C=CC(=O)C(C)(C)OCC(COC(=O)C=CC(=O)C(C)(C)OCC(CC)CCCC)OP(=O)(O)O
InChIInChI=1S/C33H57O12P/c1-9-13-15-25(11-3)21-41-30(36)19-17-29(35)33(7,8)44-24-27(45-46(38,39)40)23-42-31(37)20-18-28(34)32(5,6)43-22-26(12-4)16-14-10-2/h17-20,25-27H,9-16,21-24H2,1-8H3,(H2,38,39,40)
InChIKeyXBPHMELPZFNVEX-UHFFFAOYSA-N
MW676.78 g/mol
LogP5.82
Rot. Bonds26

About [3-[6-(2-ethylhexoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxy-2-phosphonooxypropyl] 5-(2-ethylhexoxy)-5-methyl-4-oxohex-2-enoate

[3-[6-(2-ethylhexoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxy-2-phosphonooxypropyl] 5-(2-ethylhexoxy)-5-methyl-4-oxohex-2-enoate (PubChem CID 123217654) has the molecular formula C33H57O12P and a molecular weight of 676.78 g/mol. Its IUPAC name is [3-[6-(2-ethylhexoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxy-2-phosphonooxypropyl] 5-(2-ethylhexoxy)-5-methyl-4-oxohex-2-enoate.

Molecular Properties

Compound Name[3-[6-(2-ethylhexoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxy-2-phosphonooxypropyl] 5-(2-ethylhexoxy)-5-methyl-4-oxohex-2-enoate
PubChem CID123217654
Molecular FormulaC33H57O12P
Molecular Weight676.78 g/mol
Exact Mass676.36
IUPAC Name[3-[6-(2-ethylhexoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxy-2-phosphonooxypropyl] 5-(2-ethylhexoxy)-5-methyl-4-oxohex-2-enoate
SMILESCCCCC(CC)COC(=O)C=CC(=O)C(C)(C)OCC(COC(=O)C=CC(=O)C(C)(C)OCC(CC)CCCC)OP(=O)(O)O
InChIInChI=1S/C33H57O12P/c1-9-13-15-25(11-3)21-41-30(36)19-17-29(35)33(7,8)44-24-27(45-46(38,39)40)23-42-31(37)20-18-28(34)32(5,6)43-22-26(12-4)16-14-10-2/h17-20,25-27H,9-16,21-24H2,1-8H3,(H2,38,39,40)
InChIKeyXBPHMELPZFNVEX-UHFFFAOYSA-N
XLogP5.82
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.78
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [3-[6-(2-ethylhexoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxy-2-phosphonooxypropyl] 5-(2-ethylhexoxy)-5-methyl-4-oxohex-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[5-(2-Ethylhexoxy)-2,5-dioxopent-3-enoxy]propoxy]propyl 5-(2-ethylhexoxy)-4-oxopent-2-enoate
CID 123300141
2-[2-[2-Methyl-3,6-dioxo-6-(10-phosphonooxydecoxy)hex-4-en-2-yl]oxypropoxy]propyl 5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate
CID 123758877
2-[2-[(E)-6-(10-dihydroxyphosphanyloxydecoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl (E)-5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate
CID 138728249
2-[2-[(E)-6-(2-ethylhexoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl (E)-5-(2-ethylhexoxy)-5-methyl-4-oxohex-2-enoate
CID 138728710

Frequently Asked Questions

What is the IUPAC name of [3-[6-(2-ethylhexoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxy-2-phosphonooxypropyl] 5-(2-ethylhexoxy)-5-methyl-4-oxohex-2-enoate?
The IUPAC name of [3-[6-(2-ethylhexoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxy-2-phosphonooxypropyl] 5-(2-ethylhexoxy)-5-methyl-4-oxohex-2-enoate (CID 123217654) is [3-[6-(2-ethylhexoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxy-2-phosphonooxypropyl] 5-(2-ethylhexoxy)-5-methyl-4-oxohex-2-enoate.
What is the SMILES notation for [3-[6-(2-ethylhexoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxy-2-phosphonooxypropyl] 5-(2-ethylhexoxy)-5-methyl-4-oxohex-2-enoate?
The canonical SMILES for [3-[6-(2-ethylhexoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxy-2-phosphonooxypropyl] 5-(2-ethylhexoxy)-5-methyl-4-oxohex-2-enoate is CCCCC(CC)COC(=O)C=CC(=O)C(C)(C)OCC(COC(=O)C=CC(=O)C(C)(C)OCC(CC)CCCC)OP(=O)(O)O.
What is the InChIKey of [3-[6-(2-ethylhexoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxy-2-phosphonooxypropyl] 5-(2-ethylhexoxy)-5-methyl-4-oxohex-2-enoate?
The InChIKey is XBPHMELPZFNVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57O12P/c1-9-13-15-25(11-3)21-41-30(36)19-17-29(35)33(7,8)44-24-27(45-46(38,39)40)23-42-31(37)20-18-28(34)32(5,6)43-22-26(12-4)16-14-10-2/h17-20,25-27H,9-16,21-24H2,1-8H3,(H2,38,39,40).
What are the key properties of [3-[6-(2-ethylhexoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxy-2-phosphonooxypropyl] 5-(2-ethylhexoxy)-5-methyl-4-oxohex-2-enoate?
[3-[6-(2-ethylhexoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxy-2-phosphonooxypropyl] 5-(2-ethylhexoxy)-5-methyl-4-oxohex-2-enoate has a molecular weight of 676.78 g/mol, XLogP of 5.82, 26 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(2-ethylhexoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxy-2-phosphonooxypropyl] 5-(2-ethylhexoxy)-5-methyl-4-oxohex-2-enoate is sourced from PubChem (CID 123217654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).