2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]-2-(3-oxocyclopenten-1-yl)propanedinitrile

C20H26N2O2Si — CID 553888

IUPAC2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]-2-(3-oxocyclopenten-1-yl)propanedinitrile
SMILESCC(C)(C)[Si](C)(C)OC1=CC=C(C(C#N)(C#N)C2=CC(=O)CC2)CC1
InChIInChI=1S/C20H26N2O2Si/c1-19(2,3)25(4,5)24-18-10-7-15(8-11-18)20(13-21,14-22)16-6-9-17(23)12-16/h7,10,12H,6,8-9,11H2,1-5H3
InChIKeyJXJRZFMDXMLXIN-UHFFFAOYSA-N
MW354.53 g/mol
LogP4.94
Rot. Bonds4

About 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]-2-(3-oxocyclopenten-1-yl)propanedinitrile

2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]-2-(3-oxocyclopenten-1-yl)propanedinitrile (PubChem CID 553888) has the molecular formula C20H26N2O2Si and a molecular weight of 354.53 g/mol. Its IUPAC name is 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]-2-(3-oxocyclopenten-1-yl)propanedinitrile.

Molecular Properties

Compound Name2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]-2-(3-oxocyclopenten-1-yl)propanedinitrile
PubChem CID553888
Molecular FormulaC20H26N2O2Si
Molecular Weight354.53 g/mol
Exact Mass354.18
IUPAC Name2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]-2-(3-oxocyclopenten-1-yl)propanedinitrile
SMILESCC(C)(C)[Si](C)(C)OC1=CC=C(C(C#N)(C#N)C2=CC(=O)CC2)CC1
InChIInChI=1S/C20H26N2O2Si/c1-19(2,3)25(4,5)24-18-10-7-15(8-11-18)20(13-21,14-22)16-6-9-17(23)12-16/h7,10,12H,6,8-9,11H2,1-5H3
InChIKeyJXJRZFMDXMLXIN-UHFFFAOYSA-N
XLogP4.94
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]-2-(3-oxocyclopenten-1-yl)propanedinitrile?
The IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]-2-(3-oxocyclopenten-1-yl)propanedinitrile (CID 553888) is 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]-2-(3-oxocyclopenten-1-yl)propanedinitrile.
What is the SMILES notation for 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]-2-(3-oxocyclopenten-1-yl)propanedinitrile?
The canonical SMILES for 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]-2-(3-oxocyclopenten-1-yl)propanedinitrile is CC(C)(C)[Si](C)(C)OC1=CC=C(C(C#N)(C#N)C2=CC(=O)CC2)CC1.
What is the InChIKey of 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]-2-(3-oxocyclopenten-1-yl)propanedinitrile?
The InChIKey is JXJRZFMDXMLXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2Si/c1-19(2,3)25(4,5)24-18-10-7-15(8-11-18)20(13-21,14-22)16-6-9-17(23)12-16/h7,10,12H,6,8-9,11H2,1-5H3.
What are the key properties of 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]-2-(3-oxocyclopenten-1-yl)propanedinitrile?
2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]-2-(3-oxocyclopenten-1-yl)propanedinitrile has a molecular weight of 354.53 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-dien-1-yl]-2-(3-oxocyclopenten-1-yl)propanedinitrile is sourced from PubChem (CID 553888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).