(E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]but-3-en-2-one

C19H32O2Si — CID 11088514

IUPAC(E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1=C2CCCCC2CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32O2Si/c1-14(20)11-12-17-16-10-8-7-9-15(16)13-18(17)21-22(5,6)19(2,3)4/h11-12,15,18H,7-10,13H2,1-6H3/b12-11+
InChIKeyXQXRVUBNOZVPNK-VAWYXSNFSA-N
MW320.55 g/mol
LogP5.41
Rot. Bonds4

About (E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]but-3-en-2-one

(E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]but-3-en-2-one (PubChem CID 11088514) has the molecular formula C19H32O2Si and a molecular weight of 320.55 g/mol. Its IUPAC name is (E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]but-3-en-2-one
PubChem CID11088514
Molecular FormulaC19H32O2Si
Molecular Weight320.55 g/mol
Exact Mass320.22
IUPAC Name(E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1=C2CCCCC2CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32O2Si/c1-14(20)11-12-17-16-10-8-7-9-15(16)13-18(17)21-22(5,6)19(2,3)4/h11-12,15,18H,7-10,13H2,1-6H3/b12-11+
InChIKeyXQXRVUBNOZVPNK-VAWYXSNFSA-N
XLogP5.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.55
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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)-4-[2-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]but-3-en-2-one (CID 11088514) is (E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]but-3-en-2-one is CC(=O)/C=C/C1=C2CCCCC2CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]but-3-en-2-one?
The InChIKey is XQXRVUBNOZVPNK-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H32O2Si/c1-14(20)11-12-17-16-10-8-7-9-15(16)13-18(17)21-22(5,6)19(2,3)4/h11-12,15,18H,7-10,13H2,1-6H3/b12-11+.
What are the key properties of (E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]but-3-en-2-one?
(E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]but-3-en-2-one has a molecular weight of 320.55 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]but-3-en-2-one is sourced from PubChem (CID 11088514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).