1-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]buta-2,3-dien-1-one

C19H32O2Si — CID 134864919

IUPAC1-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]buta-2,3-dien-1-one
SMILESC=C=CC(=O)C1C(=C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C19H32O2Si/c1-10-11-16(20)17-14(2)12-15(13-19(17,6)7)21-22(8,9)18(3,4)5/h11,15,17H,1-2,12-13H2,3-9H3
InChIKeyCNPVYORAKQQPQH-UHFFFAOYSA-N
MW320.55 g/mol
LogP5.28
Rot. Bonds4

About 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]buta-2,3-dien-1-one

1-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]buta-2,3-dien-1-one (PubChem CID 134864919) has the molecular formula C19H32O2Si and a molecular weight of 320.55 g/mol. Its IUPAC name is 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]buta-2,3-dien-1-one.

Molecular Properties

Compound Name1-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]buta-2,3-dien-1-one
PubChem CID134864919
Molecular FormulaC19H32O2Si
Molecular Weight320.55 g/mol
Exact Mass320.22
IUPAC Name1-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]buta-2,3-dien-1-one
SMILESC=C=CC(=O)C1C(=C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C19H32O2Si/c1-10-11-16(20)17-14(2)12-15(13-19(17,6)7)21-22(8,9)18(3,4)5/h11,15,17H,1-2,12-13H2,3-9H3
InChIKeyCNPVYORAKQQPQH-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.55
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-2,2-dimethyl-6-methylidenecyclohexyl]buta-2,3-dien-1-one?
The IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]buta-2,3-dien-1-one (CID 134864919) is 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]buta-2,3-dien-1-one.
What is the SMILES notation for 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]buta-2,3-dien-1-one?
The canonical SMILES for 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]buta-2,3-dien-1-one is C=C=CC(=O)C1C(=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-2,2-dimethyl-6-methylidenecyclohexyl]buta-2,3-dien-1-one?
The InChIKey is CNPVYORAKQQPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2Si/c1-10-11-16(20)17-14(2)12-15(13-19(17,6)7)21-22(8,9)18(3,4)5/h11,15,17H,1-2,12-13H2,3-9H3.
What are the key properties of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]buta-2,3-dien-1-one?
1-[4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]buta-2,3-dien-1-one has a molecular weight of 320.55 g/mol, XLogP of 5.28, 4 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-2,2-dimethyl-6-methylidenecyclohexyl]buta-2,3-dien-1-one is sourced from PubChem (CID 134864919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).