4-hydroxy-2,3-dimethoxy-4-(5-methyl-1-trimethylsilylhexa-3,4-dien-1-yn-3-yl)cyclobut-2-en-1-one

C16H22O4Si — CID 10590797

IUPAC4-hydroxy-2,3-dimethoxy-4-(5-methyl-1-trimethylsilylhexa-3,4-dien-1-yn-3-yl)cyclobut-2-en-1-one
SMILESCOC1=C(OC)C(O)(C(=C=C(C)C)C#C[Si](C)(C)C)C1=O
InChIInChI=1S/C16H22O4Si/c1-11(2)10-12(8-9-21(5,6)7)16(18)14(17)13(19-3)15(16)20-4/h18H,1-7H3
InChIKeyVHKMLRUKNRVMJB-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.18
Rot. Bonds3

About 4-hydroxy-2,3-dimethoxy-4-(5-methyl-1-trimethylsilylhexa-3,4-dien-1-yn-3-yl)cyclobut-2-en-1-one

4-hydroxy-2,3-dimethoxy-4-(5-methyl-1-trimethylsilylhexa-3,4-dien-1-yn-3-yl)cyclobut-2-en-1-one (PubChem CID 10590797) has the molecular formula C16H22O4Si and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethoxy-4-(5-methyl-1-trimethylsilylhexa-3,4-dien-1-yn-3-yl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethoxy-4-(5-methyl-1-trimethylsilylhexa-3,4-dien-1-yn-3-yl)cyclobut-2-en-1-one
PubChem CID10590797
Molecular FormulaC16H22O4Si
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name4-hydroxy-2,3-dimethoxy-4-(5-methyl-1-trimethylsilylhexa-3,4-dien-1-yn-3-yl)cyclobut-2-en-1-one
SMILESCOC1=C(OC)C(O)(C(=C=C(C)C)C#C[Si](C)(C)C)C1=O
InChIInChI=1S/C16H22O4Si/c1-11(2)10-12(8-9-21(5,6)7)16(18)14(17)13(19-3)15(16)20-4/h18H,1-7H3
InChIKeyVHKMLRUKNRVMJB-UHFFFAOYSA-N
XLogP2.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclobuten-1-one, 2,3-diethoxy-4-hydroxy-4-[(trimethylsilyl)ethynyl]-
CID 11000066
4-Hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
CID 14562980
4-Hydroxy-2,3-dimethoxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
CID 85574271
4-Hydroxy-2,3-dimethoxy-4-(1-methoxy-3-trimethylsilylhexa-1,2-dienyl)cyclobut-2-en-1-one
CID 10592256
4-Hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 14169194
4-Hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one
CID 14689912
4-Hydroxy-3-methoxy-4-prop-2-enyl-2-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
CID 15701463
4-[(5R)-5,9-dimethyl-3-trimethylsilyldec-8-en-1-ynyl]-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 10643394
4-Hydroxy-2,3-dimethoxy-4-[1-[(2-methylpropan-2-yl)oxy]-3,3-bis(trimethylsilyl)propa-1,2-dienyl]cyclobut-2-en-1-one
CID 10668587
4-Hydroxy-2,3-di(propan-2-yloxy)-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
CID 14140284
4-Deca-1,5-diynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 15004569
(4S)-4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-en-2-yl)cyclobut-2-en-1-one
CID 125508328

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-dimethoxy-4-(5-methyl-1-trimethylsilylhexa-3,4-dien-1-yn-3-yl)cyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-2,3-dimethoxy-4-(5-methyl-1-trimethylsilylhexa-3,4-dien-1-yn-3-yl)cyclobut-2-en-1-one (CID 10590797) is 4-hydroxy-2,3-dimethoxy-4-(5-methyl-1-trimethylsilylhexa-3,4-dien-1-yn-3-yl)cyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2,3-dimethoxy-4-(5-methyl-1-trimethylsilylhexa-3,4-dien-1-yn-3-yl)cyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-2,3-dimethoxy-4-(5-methyl-1-trimethylsilylhexa-3,4-dien-1-yn-3-yl)cyclobut-2-en-1-one is COC1=C(OC)C(O)(C(=C=C(C)C)C#C[Si](C)(C)C)C1=O.
What is the InChIKey of 4-hydroxy-2,3-dimethoxy-4-(5-methyl-1-trimethylsilylhexa-3,4-dien-1-yn-3-yl)cyclobut-2-en-1-one?
The InChIKey is VHKMLRUKNRVMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4Si/c1-11(2)10-12(8-9-21(5,6)7)16(18)14(17)13(19-3)15(16)20-4/h18H,1-7H3.
What are the key properties of 4-hydroxy-2,3-dimethoxy-4-(5-methyl-1-trimethylsilylhexa-3,4-dien-1-yn-3-yl)cyclobut-2-en-1-one?
4-hydroxy-2,3-dimethoxy-4-(5-methyl-1-trimethylsilylhexa-3,4-dien-1-yn-3-yl)cyclobut-2-en-1-one has a molecular weight of 306.43 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3-dimethoxy-4-(5-methyl-1-trimethylsilylhexa-3,4-dien-1-yn-3-yl)cyclobut-2-en-1-one is sourced from PubChem (CID 10590797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).