ethyl 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclopentylidene]acetate

C17H32O3Si — CID 67216895

IUPACethyl 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclopentylidene]acetate
SMILESCCOC(=O)C=C1C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](C)C1
InChIInChI=1S/C17H32O3Si/c1-8-19-16(18)11-14-9-13(2)15(10-14)12-20-21(6,7)17(3,4)5/h11,13,15H,8-10,12H2,1-7H3/t13-,15-/m1/s1
InChIKeySMXNCQYOZVGVRV-UKRRQHHQSA-N
MW312.53 g/mol
LogP4.54
Rot. Bonds5

About ethyl 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclopentylidene]acetate

ethyl 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclopentylidene]acetate (PubChem CID 67216895) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is ethyl 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclopentylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclopentylidene]acetate
PubChem CID67216895
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Nameethyl 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclopentylidene]acetate
SMILESCCOC(=O)C=C1C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](C)C1
InChIInChI=1S/C17H32O3Si/c1-8-19-16(18)11-14-9-13(2)15(10-14)12-20-21(6,7)17(3,4)5/h11,13,15H,8-10,12H2,1-7H3/t13-,15-/m1/s1
InChIKeySMXNCQYOZVGVRV-UKRRQHHQSA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.54
H-Bond Donors ≤ 50
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 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclopentylidene]acetate?
The IUPAC name of ethyl 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclopentylidene]acetate (CID 67216895) is ethyl 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclopentylidene]acetate.
What is the SMILES notation for ethyl 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclopentylidene]acetate?
The canonical SMILES for ethyl 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclopentylidene]acetate is CCOC(=O)C=C1C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](C)C1.
What is the InChIKey of ethyl 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclopentylidene]acetate?
The InChIKey is SMXNCQYOZVGVRV-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-8-19-16(18)11-14-9-13(2)15(10-14)12-20-21(6,7)17(3,4)5/h11,13,15H,8-10,12H2,1-7H3/t13-,15-/m1/s1.
What are the key properties of ethyl 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclopentylidene]acetate?
ethyl 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclopentylidene]acetate has a molecular weight of 312.53 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclopentylidene]acetate is sourced from PubChem (CID 67216895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).