(E)-1-[tert-butyl(dimethyl)silyl]-7-[(2S)-3,3-dimethyloxiran-2-yl]-5-methylhept-4-en-1-one

C18H34O2Si — CID 11001417

IUPAC(E)-1-[tert-butyl(dimethyl)silyl]-7-[(2S)-3,3-dimethyloxiran-2-yl]-5-methylhept-4-en-1-one
SMILESC/C(=C\CCC(=O)[Si](C)(C)C(C)(C)C)CC[C@@H]1OC1(C)C
InChIInChI=1S/C18H34O2Si/c1-14(12-13-15-18(5,6)20-15)10-9-11-16(19)21(7,8)17(2,3)4/h10,15H,9,11-13H2,1-8H3/b14-10+/t15-/m0/s1
InChIKeyOIYGGFQVIFDAKK-IPJDOKCGSA-N
MW310.55 g/mol
LogP5.29
Rot. Bonds7

About (E)-1-[tert-butyl(dimethyl)silyl]-7-[(2S)-3,3-dimethyloxiran-2-yl]-5-methylhept-4-en-1-one

(E)-1-[tert-butyl(dimethyl)silyl]-7-[(2S)-3,3-dimethyloxiran-2-yl]-5-methylhept-4-en-1-one (PubChem CID 11001417) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is (E)-1-[tert-butyl(dimethyl)silyl]-7-[(2S)-3,3-dimethyloxiran-2-yl]-5-methylhept-4-en-1-one.

Molecular Properties

Compound Name(E)-1-[tert-butyl(dimethyl)silyl]-7-[(2S)-3,3-dimethyloxiran-2-yl]-5-methylhept-4-en-1-one
PubChem CID11001417
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name(E)-1-[tert-butyl(dimethyl)silyl]-7-[(2S)-3,3-dimethyloxiran-2-yl]-5-methylhept-4-en-1-one
SMILESC/C(=C\CCC(=O)[Si](C)(C)C(C)(C)C)CC[C@@H]1OC1(C)C
InChIInChI=1S/C18H34O2Si/c1-14(12-13-15-18(5,6)20-15)10-9-11-16(19)21(7,8)17(2,3)4/h10,15H,9,11-13H2,1-8H3/b14-10+/t15-/m0/s1
InChIKeyOIYGGFQVIFDAKK-IPJDOKCGSA-N
XLogP5.29
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.29
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[tert-butyl(dimethyl)silyl]-7-[(2S)-3,3-dimethyloxiran-2-yl]-5-methylhept-4-en-1-one?
The IUPAC name of (E)-1-[tert-butyl(dimethyl)silyl]-7-[(2S)-3,3-dimethyloxiran-2-yl]-5-methylhept-4-en-1-one (CID 11001417) is (E)-1-[tert-butyl(dimethyl)silyl]-7-[(2S)-3,3-dimethyloxiran-2-yl]-5-methylhept-4-en-1-one.
What is the SMILES notation for (E)-1-[tert-butyl(dimethyl)silyl]-7-[(2S)-3,3-dimethyloxiran-2-yl]-5-methylhept-4-en-1-one?
The canonical SMILES for (E)-1-[tert-butyl(dimethyl)silyl]-7-[(2S)-3,3-dimethyloxiran-2-yl]-5-methylhept-4-en-1-one is C/C(=C\CCC(=O)[Si](C)(C)C(C)(C)C)CC[C@@H]1OC1(C)C.
What is the InChIKey of (E)-1-[tert-butyl(dimethyl)silyl]-7-[(2S)-3,3-dimethyloxiran-2-yl]-5-methylhept-4-en-1-one?
The InChIKey is OIYGGFQVIFDAKK-IPJDOKCGSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-14(12-13-15-18(5,6)20-15)10-9-11-16(19)21(7,8)17(2,3)4/h10,15H,9,11-13H2,1-8H3/b14-10+/t15-/m0/s1.
What are the key properties of (E)-1-[tert-butyl(dimethyl)silyl]-7-[(2S)-3,3-dimethyloxiran-2-yl]-5-methylhept-4-en-1-one?
(E)-1-[tert-butyl(dimethyl)silyl]-7-[(2S)-3,3-dimethyloxiran-2-yl]-5-methylhept-4-en-1-one has a molecular weight of 310.55 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[tert-butyl(dimethyl)silyl]-7-[(2S)-3,3-dimethyloxiran-2-yl]-5-methylhept-4-en-1-one is sourced from PubChem (CID 11001417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).