4-O-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propyl] 1-O-[2-[2-[(E)-5,5-dimethyl-4-oxohex-2-enoyl]oxyethoxy]ethyl] (E)-but-2-enedioate

C25H40O9 — CID 131990657

IUPAC4-O-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propyl] 1-O-[2-[2-[(E)-5,5-dimethyl-4-oxohex-2-enoyl]oxyethoxy]ethyl] (E)-but-2-enedioate
SMILESCC(C)(COC(=O)/C=C/C(=O)OCCOCCOC(=O)/C=C/C(=O)C(C)(C)C)COC(C)(C)C
InChIInChI=1S/C25H40O9/c1-23(2,3)19(26)9-10-20(27)31-15-13-30-14-16-32-21(28)11-12-22(29)33-17-25(7,8)18-34-24(4,5)6/h9-12H,13-18H2,1-8H3/b10-9+,12-11+
InChIKeyKOOZXBKIPCRGSB-HULFFUFUSA-N
MW484.59 g/mol
LogP3.20
Rot. Bonds14

About 4-O-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propyl] 1-O-[2-[2-[(E)-5,5-dimethyl-4-oxohex-2-enoyl]oxyethoxy]ethyl] (E)-but-2-enedioate

4-O-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propyl] 1-O-[2-[2-[(E)-5,5-dimethyl-4-oxohex-2-enoyl]oxyethoxy]ethyl] (E)-but-2-enedioate (PubChem CID 131990657) has the molecular formula C25H40O9 and a molecular weight of 484.59 g/mol. Its IUPAC name is 4-O-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propyl] 1-O-[2-[2-[(E)-5,5-dimethyl-4-oxohex-2-enoyl]oxyethoxy]ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propyl] 1-O-[2-[2-[(E)-5,5-dimethyl-4-oxohex-2-enoyl]oxyethoxy]ethyl] (E)-but-2-enedioate
PubChem CID131990657
Molecular FormulaC25H40O9
Molecular Weight484.59 g/mol
Exact Mass484.27
IUPAC Name4-O-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propyl] 1-O-[2-[2-[(E)-5,5-dimethyl-4-oxohex-2-enoyl]oxyethoxy]ethyl] (E)-but-2-enedioate
SMILESCC(C)(COC(=O)/C=C/C(=O)OCCOCCOC(=O)/C=C/C(=O)C(C)(C)C)COC(C)(C)C
InChIInChI=1S/C25H40O9/c1-23(2,3)19(26)9-10-20(27)31-15-13-30-14-16-32-21(28)11-12-22(29)33-17-25(7,8)18-34-24(4,5)6/h9-12H,13-18H2,1-8H3/b10-9+,12-11+
InChIKeyKOOZXBKIPCRGSB-HULFFUFUSA-N
XLogP3.20
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propyl] 1-O-[2-[2-[(E)-5,5-dimethyl-4-oxohex-2-enoyl]oxyethoxy]ethyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propyl] 1-O-[2-[2-[(E)-5,5-dimethyl-4-oxohex-2-enoyl]oxyethoxy]ethyl] (E)-but-2-enedioate (CID 131990657) is 4-O-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propyl] 1-O-[2-[2-[(E)-5,5-dimethyl-4-oxohex-2-enoyl]oxyethoxy]ethyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propyl] 1-O-[2-[2-[(E)-5,5-dimethyl-4-oxohex-2-enoyl]oxyethoxy]ethyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propyl] 1-O-[2-[2-[(E)-5,5-dimethyl-4-oxohex-2-enoyl]oxyethoxy]ethyl] (E)-but-2-enedioate is CC(C)(COC(=O)/C=C/C(=O)OCCOCCOC(=O)/C=C/C(=O)C(C)(C)C)COC(C)(C)C.
What is the InChIKey of 4-O-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propyl] 1-O-[2-[2-[(E)-5,5-dimethyl-4-oxohex-2-enoyl]oxyethoxy]ethyl] (E)-but-2-enedioate?
The InChIKey is KOOZXBKIPCRGSB-HULFFUFUSA-N. The full InChI is InChI=1S/C25H40O9/c1-23(2,3)19(26)9-10-20(27)31-15-13-30-14-16-32-21(28)11-12-22(29)33-17-25(7,8)18-34-24(4,5)6/h9-12H,13-18H2,1-8H3/b10-9+,12-11+.
What are the key properties of 4-O-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propyl] 1-O-[2-[2-[(E)-5,5-dimethyl-4-oxohex-2-enoyl]oxyethoxy]ethyl] (E)-but-2-enedioate?
4-O-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propyl] 1-O-[2-[2-[(E)-5,5-dimethyl-4-oxohex-2-enoyl]oxyethoxy]ethyl] (E)-but-2-enedioate has a molecular weight of 484.59 g/mol, XLogP of 3.20, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propyl] 1-O-[2-[2-[(E)-5,5-dimethyl-4-oxohex-2-enoyl]oxyethoxy]ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 131990657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).