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

C36H62O9 — CID 138728710

IUPAC2-[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
SMILESCCCCC(CC)COC(=O)/C=C/C(=O)C(C)(C)OC(C)COC(C)COC(=O)/C=C/C(=O)C(C)(C)OCC(CC)CCCC
InChIInChI=1S/C36H62O9/c1-11-15-17-29(13-3)25-43-34(40)22-20-32(38)36(9,10)45-28(6)24-41-27(5)23-42-33(39)21-19-31(37)35(7,8)44-26-30(14-4)18-16-12-2/h19-22,27-30H,11-18,23-26H2,1-10H3/b21-19+,22-20+
InChIKeyRXYWVGCQHPMHEM-FLFKKZLDSA-N
MW638.88 g/mol
LogP7.14
Rot. Bonds26

About 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

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 (PubChem CID 138728710) has the molecular formula C36H62O9 and a molecular weight of 638.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID138728710
Molecular FormulaC36H62O9
Molecular Weight638.88 g/mol
Exact Mass638.44
IUPAC Name2-[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
SMILESCCCCC(CC)COC(=O)/C=C/C(=O)C(C)(C)OC(C)COC(C)COC(=O)/C=C/C(=O)C(C)(C)OCC(CC)CCCC
InChIInChI=1S/C36H62O9/c1-11-15-17-29(13-3)25-43-34(40)22-20-32(38)36(9,10)45-28(6)24-41-27(5)23-42-33(39)21-19-31(37)35(7,8)44-26-30(14-4)18-16-12-2/h19-22,27-30H,11-18,23-26H2,1-10H3/b21-19+,22-20+
InChIKeyRXYWVGCQHPMHEM-FLFKKZLDSA-N
XLogP7.14
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.88
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
2-ethylhexyl 3-sulfanylprop-2-enoate
CID 175439862
(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 174444791
2-[1,3-bis[1-(2-ethylhexoxycarbonyloxy)propan-2-yloxy]propan-2-yloxy]propyl 2-ethylhexyl carbonate
CID 59502807
bis(2-ethylpentyl) (Z)-but-2-enedioate
CID 171777570
bis(2-ethylhexyl) but-2-enedioate;dioctyltin
CID 158942844
2-ethylhexyl octadec-2-enoate
CID 91463457
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate
CID 158164701
CID 173229344
CID 173229344
tert-butyl 2-(2-ethylhexoxy)propanoate
CID 66337367

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)COC(=O)/C=C/C(=O)C(C)(C)OC(C)COC(C)COC(=O)/C=C/C(=O)C(C)(C)OCC(CC)CCCC.
What is the InChIKey of 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?
The InChIKey is RXYWVGCQHPMHEM-FLFKKZLDSA-N. The full InChI is InChI=1S/C36H62O9/c1-11-15-17-29(13-3)25-43-34(40)22-20-32(38)36(9,10)45-28(6)24-41-27(5)23-42-33(39)21-19-31(37)35(7,8)44-26-30(14-4)18-16-12-2/h19-22,27-30H,11-18,23-26H2,1-10H3/b21-19+,22-20+.
What are the key properties of 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?
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 has a molecular weight of 638.88 g/mol, XLogP of 7.14, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138728710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).