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

C26H37O4- — CID 25202387

IUPAC5-hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-enyl)-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)CC(C)C)=C1[O-]
InChIInChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3/p-1
InChIKeyLSDULPZJLTZEFD-UHFFFAOYSA-M
MW413.58 g/mol
LogP5.67
Rot. Bonds9

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

5-hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate (PubChem CID 25202387) has the molecular formula C26H37O4- and a molecular weight of 413.58 g/mol. Its IUPAC name is 5-hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate.

Molecular Properties

Compound Name5-hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate
PubChem CID25202387
Molecular FormulaC26H37O4-
Molecular Weight413.58 g/mol
Exact Mass413.27
IUPAC Name5-hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-enyl)-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)CC(C)C)=C1[O-]
InChIInChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3/p-1
InChIKeyLSDULPZJLTZEFD-UHFFFAOYSA-M
XLogP5.67
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 55.67
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-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate?
The IUPAC name of 5-hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate (CID 25202387) is 5-hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate.
What is the SMILES notation for 5-hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate?
The canonical SMILES for 5-hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-enyl)-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)CC(C)C)=C1[O-].
What is the InChIKey of 5-hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate?
The InChIKey is LSDULPZJLTZEFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3/p-1.
What are the key properties of 5-hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate?
5-hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate has a molecular weight of 413.58 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate is sourced from PubChem (CID 25202387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).