1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pent-1-en-3-one

C20H36O2Si — CID 54562698

IUPAC1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pent-1-en-3-one
SMILESCCC(=O)C=CC1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C20H36O2Si/c1-10-16(21)11-12-18-15(2)13-17(14-20(18,6)7)22-23(8,9)19(3,4)5/h11-12,17H,10,13-14H2,1-9H3
InChIKeyZRQULTGMQZWGKG-UHFFFAOYSA-N
MW336.59 g/mol
LogP6.05
Rot. Bonds5

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

1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pent-1-en-3-one (PubChem CID 54562698) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pent-1-en-3-one.

Molecular Properties

Compound Name1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pent-1-en-3-one
PubChem CID54562698
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pent-1-en-3-one
SMILESCCC(=O)C=CC1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C20H36O2Si/c1-10-16(21)11-12-18-15(2)13-17(14-20(18,6)7)22-23(8,9)19(3,4)5/h11-12,17H,10,13-14H2,1-9H3
InChIKeyZRQULTGMQZWGKG-UHFFFAOYSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pent-1-en-3-one?
The IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pent-1-en-3-one (CID 54562698) is 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pent-1-en-3-one.
What is the SMILES notation for 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pent-1-en-3-one?
The canonical SMILES for 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pent-1-en-3-one is CCC(=O)C=CC1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pent-1-en-3-one?
The InChIKey is ZRQULTGMQZWGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-10-16(21)11-12-18-15(2)13-17(14-20(18,6)7)22-23(8,9)19(3,4)5/h11-12,17H,10,13-14H2,1-9H3.
What are the key properties of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pent-1-en-3-one?
1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pent-1-en-3-one has a molecular weight of 336.59 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pent-1-en-3-one is sourced from PubChem (CID 54562698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).