(E)-2-methyl-1-[(1S,5S)-2,2,4-trimethyl-6-bicyclo[3.2.1]octa-3,6-dienyl]-3-trimethylsilylprop-2-en-1-one

C18H28OSi — CID 11483112

IUPAC(E)-2-methyl-1-[(1S,5S)-2,2,4-trimethyl-6-bicyclo[3.2.1]octa-3,6-dienyl]-3-trimethylsilylprop-2-en-1-one
SMILESCC1=CC(C)(C)[C@@H]2C=C(C(=O)/C(C)=C/[Si](C)(C)C)[C@H]1C2
InChIInChI=1S/C18H28OSi/c1-12-10-18(3,4)14-8-15(12)16(9-14)17(19)13(2)11-20(5,6)7/h9-11,14-15H,8H2,1-7H3/b13-11+/t14-,15-/m0/s1
InChIKeyOJYCIUJLMPREJG-CYAURGIBSA-N
MW288.51 g/mol
LogP4.93
Rot. Bonds3

About (E)-2-methyl-1-[(1S,5S)-2,2,4-trimethyl-6-bicyclo[3.2.1]octa-3,6-dienyl]-3-trimethylsilylprop-2-en-1-one

(E)-2-methyl-1-[(1S,5S)-2,2,4-trimethyl-6-bicyclo[3.2.1]octa-3,6-dienyl]-3-trimethylsilylprop-2-en-1-one (PubChem CID 11483112) has the molecular formula C18H28OSi and a molecular weight of 288.51 g/mol. Its IUPAC name is (E)-2-methyl-1-[(1S,5S)-2,2,4-trimethyl-6-bicyclo[3.2.1]octa-3,6-dienyl]-3-trimethylsilylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-methyl-1-[(1S,5S)-2,2,4-trimethyl-6-bicyclo[3.2.1]octa-3,6-dienyl]-3-trimethylsilylprop-2-en-1-one
PubChem CID11483112
Molecular FormulaC18H28OSi
Molecular Weight288.51 g/mol
Exact Mass288.19
IUPAC Name(E)-2-methyl-1-[(1S,5S)-2,2,4-trimethyl-6-bicyclo[3.2.1]octa-3,6-dienyl]-3-trimethylsilylprop-2-en-1-one
SMILESCC1=CC(C)(C)[C@@H]2C=C(C(=O)/C(C)=C/[Si](C)(C)C)[C@H]1C2
InChIInChI=1S/C18H28OSi/c1-12-10-18(3,4)14-8-15(12)16(9-14)17(19)13(2)11-20(5,6)7/h9-11,14-15H,8H2,1-7H3/b13-11+/t14-,15-/m0/s1
InChIKeyOJYCIUJLMPREJG-CYAURGIBSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.51
LogP ≤ 54.93
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)-2-methyl-1-[(1S,5S)-2,2,4-trimethyl-6-bicyclo[3.2.1]octa-3,6-dienyl]-3-trimethylsilylprop-2-en-1-one?
The IUPAC name of (E)-2-methyl-1-[(1S,5S)-2,2,4-trimethyl-6-bicyclo[3.2.1]octa-3,6-dienyl]-3-trimethylsilylprop-2-en-1-one (CID 11483112) is (E)-2-methyl-1-[(1S,5S)-2,2,4-trimethyl-6-bicyclo[3.2.1]octa-3,6-dienyl]-3-trimethylsilylprop-2-en-1-one.
What is the SMILES notation for (E)-2-methyl-1-[(1S,5S)-2,2,4-trimethyl-6-bicyclo[3.2.1]octa-3,6-dienyl]-3-trimethylsilylprop-2-en-1-one?
The canonical SMILES for (E)-2-methyl-1-[(1S,5S)-2,2,4-trimethyl-6-bicyclo[3.2.1]octa-3,6-dienyl]-3-trimethylsilylprop-2-en-1-one is CC1=CC(C)(C)[C@@H]2C=C(C(=O)/C(C)=C/[Si](C)(C)C)[C@H]1C2.
What is the InChIKey of (E)-2-methyl-1-[(1S,5S)-2,2,4-trimethyl-6-bicyclo[3.2.1]octa-3,6-dienyl]-3-trimethylsilylprop-2-en-1-one?
The InChIKey is OJYCIUJLMPREJG-CYAURGIBSA-N. The full InChI is InChI=1S/C18H28OSi/c1-12-10-18(3,4)14-8-15(12)16(9-14)17(19)13(2)11-20(5,6)7/h9-11,14-15H,8H2,1-7H3/b13-11+/t14-,15-/m0/s1.
What are the key properties of (E)-2-methyl-1-[(1S,5S)-2,2,4-trimethyl-6-bicyclo[3.2.1]octa-3,6-dienyl]-3-trimethylsilylprop-2-en-1-one?
(E)-2-methyl-1-[(1S,5S)-2,2,4-trimethyl-6-bicyclo[3.2.1]octa-3,6-dienyl]-3-trimethylsilylprop-2-en-1-one has a molecular weight of 288.51 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1-[(1S,5S)-2,2,4-trimethyl-6-bicyclo[3.2.1]octa-3,6-dienyl]-3-trimethylsilylprop-2-en-1-one is sourced from PubChem (CID 11483112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).