ethyl (2E)-2-[3-(2-hydroxypropan-2-yl)-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate

C17H28O3Si — CID 102186028

IUPACethyl (2E)-2-[3-(2-hydroxypropan-2-yl)-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate
SMILESCCOC(=O)/C=C1/C=C(C(C)(C)O)C=C([Si](C)(C)C)CC1
InChIInChI=1S/C17H28O3Si/c1-7-20-16(18)11-13-8-9-15(21(4,5)6)12-14(10-13)17(2,3)19/h10-12,19H,7-9H2,1-6H3/b13-11+
InChIKeyXEJYURHWGQHBIL-ACCUITESSA-N
MW308.49 g/mol
LogP3.77
Rot. Bonds4

About ethyl (2E)-2-[3-(2-hydroxypropan-2-yl)-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate

ethyl (2E)-2-[3-(2-hydroxypropan-2-yl)-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate (PubChem CID 102186028) has the molecular formula C17H28O3Si and a molecular weight of 308.49 g/mol. Its IUPAC name is ethyl (2E)-2-[3-(2-hydroxypropan-2-yl)-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[3-(2-hydroxypropan-2-yl)-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate
PubChem CID102186028
Molecular FormulaC17H28O3Si
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Nameethyl (2E)-2-[3-(2-hydroxypropan-2-yl)-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate
SMILESCCOC(=O)/C=C1/C=C(C(C)(C)O)C=C([Si](C)(C)C)CC1
InChIInChI=1S/C17H28O3Si/c1-7-20-16(18)11-13-8-9-15(21(4,5)6)12-14(10-13)17(2,3)19/h10-12,19H,7-9H2,1-6H3/b13-11+
InChIKeyXEJYURHWGQHBIL-ACCUITESSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl (2E)-2-[3-(2-hydroxypropan-2-yl)-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[3-(2-hydroxypropan-2-yl)-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate (CID 102186028) is ethyl (2E)-2-[3-(2-hydroxypropan-2-yl)-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[3-(2-hydroxypropan-2-yl)-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[3-(2-hydroxypropan-2-yl)-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate is CCOC(=O)/C=C1/C=C(C(C)(C)O)C=C([Si](C)(C)C)CC1.
What is the InChIKey of ethyl (2E)-2-[3-(2-hydroxypropan-2-yl)-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate?
The InChIKey is XEJYURHWGQHBIL-ACCUITESSA-N. The full InChI is InChI=1S/C17H28O3Si/c1-7-20-16(18)11-13-8-9-15(21(4,5)6)12-14(10-13)17(2,3)19/h10-12,19H,7-9H2,1-6H3/b13-11+.
What are the key properties of ethyl (2E)-2-[3-(2-hydroxypropan-2-yl)-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate?
ethyl (2E)-2-[3-(2-hydroxypropan-2-yl)-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate has a molecular weight of 308.49 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[3-(2-hydroxypropan-2-yl)-5-trimethylsilylcyclohepta-2,4-dien-1-ylidene]acetate is sourced from PubChem (CID 102186028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).