(E)-1-[tert-butyl(dimethyl)silyl]-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-en-1-one

C19H34OSi — CID 5366564

IUPAC(E)-1-[tert-butyl(dimethyl)silyl]-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-en-1-one
SMILESCC1=CCCC(C)(C)C1/C=C(\C)C(=O)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34OSi/c1-14-11-10-12-19(6,7)16(14)13-15(2)17(20)21(8,9)18(3,4)5/h11,13,16H,10,12H2,1-9H3/b15-13+
InChIKeyMDKDDEIFBVQHPX-FYWRMAATSA-N
MW306.57 g/mol
LogP5.93
Rot. Bonds3

About (E)-1-[tert-butyl(dimethyl)silyl]-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-en-1-one

(E)-1-[tert-butyl(dimethyl)silyl]-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-en-1-one (PubChem CID 5366564) has the molecular formula C19H34OSi and a molecular weight of 306.57 g/mol. Its IUPAC name is (E)-1-[tert-butyl(dimethyl)silyl]-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[tert-butyl(dimethyl)silyl]-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-en-1-one
PubChem CID5366564
Molecular FormulaC19H34OSi
Molecular Weight306.57 g/mol
Exact Mass306.24
IUPAC Name(E)-1-[tert-butyl(dimethyl)silyl]-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-en-1-one
SMILESCC1=CCCC(C)(C)C1/C=C(\C)C(=O)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34OSi/c1-14-11-10-12-19(6,7)16(14)13-15(2)17(20)21(8,9)18(3,4)5/h11,13,16H,10,12H2,1-9H3/b15-13+
InChIKeyMDKDDEIFBVQHPX-FYWRMAATSA-N
XLogP5.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.57
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (E)-1-[tert-butyl(dimethyl)silyl]-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[tert-butyl(dimethyl)silyl]-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-en-1-one (CID 5366564) is (E)-1-[tert-butyl(dimethyl)silyl]-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[tert-butyl(dimethyl)silyl]-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[tert-butyl(dimethyl)silyl]-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-en-1-one is CC1=CCCC(C)(C)C1/C=C(\C)C(=O)[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-1-[tert-butyl(dimethyl)silyl]-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-en-1-one?
The InChIKey is MDKDDEIFBVQHPX-FYWRMAATSA-N. The full InChI is InChI=1S/C19H34OSi/c1-14-11-10-12-19(6,7)16(14)13-15(2)17(20)21(8,9)18(3,4)5/h11,13,16H,10,12H2,1-9H3/b15-13+.
What are the key properties of (E)-1-[tert-butyl(dimethyl)silyl]-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-en-1-one?
(E)-1-[tert-butyl(dimethyl)silyl]-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-en-1-one has a molecular weight of 306.57 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[tert-butyl(dimethyl)silyl]-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-en-1-one is sourced from PubChem (CID 5366564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).