2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3,5,6-tris(trimethylsilyloxy)cyclohexa-2,4-dien-1-one

C30H54O5Si3 — CID 6431603

IUPAC2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3,5,6-tris(trimethylsilyloxy)cyclohexa-2,4-dien-1-one
SMILESCCC(C)C(=O)C1=C(O[Si](C)(C)C)C(CC=C(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C)C1=O
InChIInChI=1S/C30H54O5Si3/c1-16-23(6)26(31)25-27(33-36(7,8)9)24(18-17-21(2)3)29(34-37(10,11)12)30(28(25)32,20-19-22(4)5)35-38(13,14)15/h17,19,23H,16,18,20H2,1-15H3
InChIKeyYCVMWDNCGZKSCH-UHFFFAOYSA-N
MW579.02 g/mol
LogP8.70
Rot. Bonds13

About 2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3,5,6-tris(trimethylsilyloxy)cyclohexa-2,4-dien-1-one

2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3,5,6-tris(trimethylsilyloxy)cyclohexa-2,4-dien-1-one (PubChem CID 6431603) has the molecular formula C30H54O5Si3 and a molecular weight of 579.02 g/mol. Its IUPAC name is 2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3,5,6-tris(trimethylsilyloxy)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3,5,6-tris(trimethylsilyloxy)cyclohexa-2,4-dien-1-one
PubChem CID6431603
Molecular FormulaC30H54O5Si3
Molecular Weight579.02 g/mol
Exact Mass578.33
IUPAC Name2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3,5,6-tris(trimethylsilyloxy)cyclohexa-2,4-dien-1-one
SMILESCCC(C)C(=O)C1=C(O[Si](C)(C)C)C(CC=C(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C)C1=O
InChIInChI=1S/C30H54O5Si3/c1-16-23(6)26(31)25-27(33-36(7,8)9)24(18-17-21(2)3)29(34-37(10,11)12)30(28(25)32,20-19-22(4)5)35-38(13,14)15/h17,19,23H,16,18,20H2,1-15H3
InChIKeyYCVMWDNCGZKSCH-UHFFFAOYSA-N
XLogP8.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.02
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-5-(2-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione
CID 101082501
[6-(2-methylbutanoyl)-3a-(3-methylbut-2-enyl)-4-oxocyclopenta[b]furan-5-ylidene]-propyloxidanium
CID 90473630
3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 67656614
2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 75072095
(4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
CID 46240111
(4R)-3,4-dihydroxy-4-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 59356152
2-acetyl-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 21264713
6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 135068880
CID 156665828
CID 156665828
3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one
CID 90473758
CID 21118778
CID 21118778
CID 156665830
CID 156665830

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3,5,6-tris(trimethylsilyloxy)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3,5,6-tris(trimethylsilyloxy)cyclohexa-2,4-dien-1-one (CID 6431603) is 2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3,5,6-tris(trimethylsilyloxy)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3,5,6-tris(trimethylsilyloxy)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3,5,6-tris(trimethylsilyloxy)cyclohexa-2,4-dien-1-one is CCC(C)C(=O)C1=C(O[Si](C)(C)C)C(CC=C(C)C)=C(O[Si](C)(C)C)C(CC=C(C)C)(O[Si](C)(C)C)C1=O.
What is the InChIKey of 2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3,5,6-tris(trimethylsilyloxy)cyclohexa-2,4-dien-1-one?
The InChIKey is YCVMWDNCGZKSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O5Si3/c1-16-23(6)26(31)25-27(33-36(7,8)9)24(18-17-21(2)3)29(34-37(10,11)12)30(28(25)32,20-19-22(4)5)35-38(13,14)15/h17,19,23H,16,18,20H2,1-15H3.
What are the key properties of 2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3,5,6-tris(trimethylsilyloxy)cyclohexa-2,4-dien-1-one?
2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3,5,6-tris(trimethylsilyloxy)cyclohexa-2,4-dien-1-one has a molecular weight of 579.02 g/mol, XLogP of 8.70, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3,5,6-tris(trimethylsilyloxy)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 6431603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).