6-[5-[tert-butyl(dimethyl)silyl]pent-4-ynylidene]-3-ethoxycyclohex-2-en-1-one

C19H30O2Si — CID 135023629

IUPAC6-[5-[tert-butyl(dimethyl)silyl]pent-4-ynylidene]-3-ethoxycyclohex-2-en-1-one
SMILESCCOC1=CC(=O)C(=CCCC#C[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C19H30O2Si/c1-7-21-17-13-12-16(18(20)15-17)11-9-8-10-14-22(5,6)19(2,3)4/h11,15H,7-9,12-13H2,1-6H3
InChIKeyNIPOECHLVWMVNT-UHFFFAOYSA-N
MW318.53 g/mol
LogP5.03
Rot. Bonds4

About 6-[5-[tert-butyl(dimethyl)silyl]pent-4-ynylidene]-3-ethoxycyclohex-2-en-1-one

6-[5-[tert-butyl(dimethyl)silyl]pent-4-ynylidene]-3-ethoxycyclohex-2-en-1-one (PubChem CID 135023629) has the molecular formula C19H30O2Si and a molecular weight of 318.53 g/mol. Its IUPAC name is 6-[5-[tert-butyl(dimethyl)silyl]pent-4-ynylidene]-3-ethoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name6-[5-[tert-butyl(dimethyl)silyl]pent-4-ynylidene]-3-ethoxycyclohex-2-en-1-one
PubChem CID135023629
Molecular FormulaC19H30O2Si
Molecular Weight318.53 g/mol
Exact Mass318.20
IUPAC Name6-[5-[tert-butyl(dimethyl)silyl]pent-4-ynylidene]-3-ethoxycyclohex-2-en-1-one
SMILESCCOC1=CC(=O)C(=CCCC#C[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C19H30O2Si/c1-7-21-17-13-12-16(18(20)15-17)11-9-8-10-14-22(5,6)19(2,3)4/h11,15H,7-9,12-13H2,1-6H3
InChIKeyNIPOECHLVWMVNT-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.53
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[tert-butyl(dimethyl)silyl]pent-4-ynylidene]-3-ethoxycyclohex-2-en-1-one?
The IUPAC name of 6-[5-[tert-butyl(dimethyl)silyl]pent-4-ynylidene]-3-ethoxycyclohex-2-en-1-one (CID 135023629) is 6-[5-[tert-butyl(dimethyl)silyl]pent-4-ynylidene]-3-ethoxycyclohex-2-en-1-one.
What is the SMILES notation for 6-[5-[tert-butyl(dimethyl)silyl]pent-4-ynylidene]-3-ethoxycyclohex-2-en-1-one?
The canonical SMILES for 6-[5-[tert-butyl(dimethyl)silyl]pent-4-ynylidene]-3-ethoxycyclohex-2-en-1-one is CCOC1=CC(=O)C(=CCCC#C[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of 6-[5-[tert-butyl(dimethyl)silyl]pent-4-ynylidene]-3-ethoxycyclohex-2-en-1-one?
The InChIKey is NIPOECHLVWMVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2Si/c1-7-21-17-13-12-16(18(20)15-17)11-9-8-10-14-22(5,6)19(2,3)4/h11,15H,7-9,12-13H2,1-6H3.
What are the key properties of 6-[5-[tert-butyl(dimethyl)silyl]pent-4-ynylidene]-3-ethoxycyclohex-2-en-1-one?
6-[5-[tert-butyl(dimethyl)silyl]pent-4-ynylidene]-3-ethoxycyclohex-2-en-1-one has a molecular weight of 318.53 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[tert-butyl(dimethyl)silyl]pent-4-ynylidene]-3-ethoxycyclohex-2-en-1-one is sourced from PubChem (CID 135023629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).