3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one

C28H42O4 — CID 170261483

IUPAC3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one
SMILESCOC1=C(CC=C(C)C)C(O)=C(C(=O)CCC(C)C)C(=O)C1(CC=C(C)C)CC=C(C)C
InChIInChI=1S/C28H42O4/c1-18(2)10-12-22-25(30)24(23(29)13-11-19(3)4)26(31)28(27(22)32-9,16-14-20(5)6)17-15-21(7)8/h10,14-15,19,30H,11-13,16-17H2,1-9H3
InChIKeyBZPUQZXGFPHOBF-UHFFFAOYSA-N
MW442.64 g/mol
LogP7.34
Rot. Bonds11

About 3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one

3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one (PubChem CID 170261483) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is 3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one
PubChem CID170261483
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one
SMILESCOC1=C(CC=C(C)C)C(O)=C(C(=O)CCC(C)C)C(=O)C1(CC=C(C)C)CC=C(C)C
InChIInChI=1S/C28H42O4/c1-18(2)10-12-22-25(30)24(23(29)13-11-19(3)4)26(31)28(27(22)32-9,16-14-20(5)6)17-15-21(7)8/h10,14-15,19,30H,11-13,16-17H2,1-9H3
InChIKeyBZPUQZXGFPHOBF-UHFFFAOYSA-N
XLogP7.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 57.34
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 3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one (CID 170261483) is 3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one is COC1=C(CC=C(C)C)C(O)=C(C(=O)CCC(C)C)C(=O)C1(CC=C(C)C)CC=C(C)C.
What is the InChIKey of 3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one?
The InChIKey is BZPUQZXGFPHOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4/c1-18(2)10-12-22-25(30)24(23(29)13-11-19(3)4)26(31)28(27(22)32-9,16-14-20(5)6)17-15-21(7)8/h10,14-15,19,30H,11-13,16-17H2,1-9H3.
What are the key properties of 3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one?
3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one has a molecular weight of 442.64 g/mol, XLogP of 7.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 170261483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).