5-hydroxy-4,4,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-oxocyclohexa-1,5-dien-1-olate

C25H35O4- — CID 25202889

IUPAC5-hydroxy-4,4,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-oxocyclohexa-1,5-dien-1-olate
SMILESCC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1[O-]
InChIInChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3/p-1
InChIKeyUNCDMWKTFLUPHZ-UHFFFAOYSA-M
MW399.55 g/mol
LogP5.28
Rot. Bonds8

About 5-hydroxy-4,4,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-oxocyclohexa-1,5-dien-1-olate

5-hydroxy-4,4,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-oxocyclohexa-1,5-dien-1-olate (PubChem CID 25202889) has the molecular formula C25H35O4- and a molecular weight of 399.55 g/mol. Its IUPAC name is 5-hydroxy-4,4,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-oxocyclohexa-1,5-dien-1-olate.

Molecular Properties

Compound Name5-hydroxy-4,4,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-oxocyclohexa-1,5-dien-1-olate
PubChem CID25202889
Molecular FormulaC25H35O4-
Molecular Weight399.55 g/mol
Exact Mass399.25
IUPAC Name5-hydroxy-4,4,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-oxocyclohexa-1,5-dien-1-olate
SMILESCC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1[O-]
InChIInChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3/p-1
InChIKeyUNCDMWKTFLUPHZ-UHFFFAOYSA-M
XLogP5.28
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.55
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4,4,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-oxocyclohexa-1,5-dien-1-olate?
The IUPAC name of 5-hydroxy-4,4,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-oxocyclohexa-1,5-dien-1-olate (CID 25202889) is 5-hydroxy-4,4,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-oxocyclohexa-1,5-dien-1-olate.
What is the SMILES notation for 5-hydroxy-4,4,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-oxocyclohexa-1,5-dien-1-olate?
The canonical SMILES for 5-hydroxy-4,4,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-oxocyclohexa-1,5-dien-1-olate is CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1[O-].
What is the InChIKey of 5-hydroxy-4,4,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-oxocyclohexa-1,5-dien-1-olate?
The InChIKey is UNCDMWKTFLUPHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3/p-1.
What are the key properties of 5-hydroxy-4,4,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-oxocyclohexa-1,5-dien-1-olate?
5-hydroxy-4,4,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-oxocyclohexa-1,5-dien-1-olate has a molecular weight of 399.55 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4,4,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-oxocyclohexa-1,5-dien-1-olate is sourced from PubChem (CID 25202889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).