(1E)-1-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopenten-1-yl]hepta-1,6-dien-3-one

C19H32O2Si — CID 10914209

IUPAC(1E)-1-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopenten-1-yl]hepta-1,6-dien-3-one
SMILESC=CCCC(=O)/C=C/C1=C(C)CCC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32O2Si/c1-8-9-10-16(20)12-13-17-15(2)11-14-18(17)21-22(6,7)19(3,4)5/h8,12-13,18H,1,9-11,14H2,2-7H3/b13-12+
InChIKeyBKIMTIYSKISQFV-OUKQBFOZSA-N
MW320.55 g/mol
LogP5.58
Rot. Bonds7

About (1E)-1-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopenten-1-yl]hepta-1,6-dien-3-one

(1E)-1-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopenten-1-yl]hepta-1,6-dien-3-one (PubChem CID 10914209) has the molecular formula C19H32O2Si and a molecular weight of 320.55 g/mol. Its IUPAC name is (1E)-1-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopenten-1-yl]hepta-1,6-dien-3-one.

Molecular Properties

Compound Name(1E)-1-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopenten-1-yl]hepta-1,6-dien-3-one
PubChem CID10914209
Molecular FormulaC19H32O2Si
Molecular Weight320.55 g/mol
Exact Mass320.22
IUPAC Name(1E)-1-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopenten-1-yl]hepta-1,6-dien-3-one
SMILESC=CCCC(=O)/C=C/C1=C(C)CCC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32O2Si/c1-8-9-10-16(20)12-13-17-15(2)11-14-18(17)21-22(6,7)19(3,4)5/h8,12-13,18H,1,9-11,14H2,2-7H3/b13-12+
InChIKeyBKIMTIYSKISQFV-OUKQBFOZSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.55
LogP ≤ 55.58
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopenten-1-yl]hepta-1,6-dien-3-one?
The IUPAC name of (1E)-1-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopenten-1-yl]hepta-1,6-dien-3-one (CID 10914209) is (1E)-1-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopenten-1-yl]hepta-1,6-dien-3-one.
What is the SMILES notation for (1E)-1-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopenten-1-yl]hepta-1,6-dien-3-one?
The canonical SMILES for (1E)-1-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopenten-1-yl]hepta-1,6-dien-3-one is C=CCCC(=O)/C=C/C1=C(C)CCC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1E)-1-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopenten-1-yl]hepta-1,6-dien-3-one?
The InChIKey is BKIMTIYSKISQFV-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H32O2Si/c1-8-9-10-16(20)12-13-17-15(2)11-14-18(17)21-22(6,7)19(3,4)5/h8,12-13,18H,1,9-11,14H2,2-7H3/b13-12+.
What are the key properties of (1E)-1-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopenten-1-yl]hepta-1,6-dien-3-one?
(1E)-1-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopenten-1-yl]hepta-1,6-dien-3-one has a molecular weight of 320.55 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopenten-1-yl]hepta-1,6-dien-3-one is sourced from PubChem (CID 10914209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).