4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-one

C19H32O2Si — CID 10734502

IUPAC4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-one
SMILESCC(=O)C#CC1=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C19H32O2Si/c1-14-12-16(21-22(8,9)18(3,4)5)13-19(6,7)17(14)11-10-15(2)20/h16H,12-13H2,1-9H3/t16-/m1/s1
InChIKeyCQVDNRAHTMBTED-MRXNPFEDSA-N
MW320.55 g/mol
LogP5.11
Rot. Bonds2

About 4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-one

4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-one (PubChem CID 10734502) has the molecular formula C19H32O2Si and a molecular weight of 320.55 g/mol. Its IUPAC name is 4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-one.

Molecular Properties

Compound Name4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-one
PubChem CID10734502
Molecular FormulaC19H32O2Si
Molecular Weight320.55 g/mol
Exact Mass320.22
IUPAC Name4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-one
SMILESCC(=O)C#CC1=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C19H32O2Si/c1-14-12-16(21-22(8,9)18(3,4)5)13-19(6,7)17(14)11-10-15(2)20/h16H,12-13H2,1-9H3/t16-/m1/s1
InChIKeyCQVDNRAHTMBTED-MRXNPFEDSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.55
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-one?
The IUPAC name of 4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-one (CID 10734502) is 4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-one.
What is the SMILES notation for 4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-one?
The canonical SMILES for 4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-one is CC(=O)C#CC1=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of 4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-one?
The InChIKey is CQVDNRAHTMBTED-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H32O2Si/c1-14-12-16(21-22(8,9)18(3,4)5)13-19(6,7)17(14)11-10-15(2)20/h16H,12-13H2,1-9H3/t16-/m1/s1.
What are the key properties of 4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-one?
4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-one has a molecular weight of 320.55 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-one is sourced from PubChem (CID 10734502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).