ethyl (E)-5-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxocyclobutyl]pent-2-enoate

C18H32O4Si — CID 177435463

IUPACethyl (E)-5-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxocyclobutyl]pent-2-enoate
SMILESCCOC(=O)/C=C/CC[C@@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C18H32O4Si/c1-8-21-15(19)11-9-10-12-18(5)13-14(16(18)20)22-23(6,7)17(2,3)4/h9,11,14H,8,10,12-13H2,1-7H3/b11-9+/t14-,18-/m0/s1
InChIKeyXCIKHPNYFSXESL-ATLZPXGXSA-N
MW340.54 g/mol
LogP4.26
Rot. Bonds7

About ethyl (E)-5-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxocyclobutyl]pent-2-enoate

ethyl (E)-5-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxocyclobutyl]pent-2-enoate (PubChem CID 177435463) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is ethyl (E)-5-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxocyclobutyl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxocyclobutyl]pent-2-enoate
PubChem CID177435463
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Nameethyl (E)-5-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxocyclobutyl]pent-2-enoate
SMILESCCOC(=O)/C=C/CC[C@@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C18H32O4Si/c1-8-21-15(19)11-9-10-12-18(5)13-14(16(18)20)22-23(6,7)17(2,3)4/h9,11,14H,8,10,12-13H2,1-7H3/b11-9+/t14-,18-/m0/s1
InChIKeyXCIKHPNYFSXESL-ATLZPXGXSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-5-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxocyclobutyl]pent-2-enoate?
The IUPAC name of ethyl (E)-5-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxocyclobutyl]pent-2-enoate (CID 177435463) is ethyl (E)-5-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxocyclobutyl]pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxocyclobutyl]pent-2-enoate?
The canonical SMILES for ethyl (E)-5-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxocyclobutyl]pent-2-enoate is CCOC(=O)/C=C/CC[C@@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C1=O.
What is the InChIKey of ethyl (E)-5-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxocyclobutyl]pent-2-enoate?
The InChIKey is XCIKHPNYFSXESL-ATLZPXGXSA-N. The full InChI is InChI=1S/C18H32O4Si/c1-8-21-15(19)11-9-10-12-18(5)13-14(16(18)20)22-23(6,7)17(2,3)4/h9,11,14H,8,10,12-13H2,1-7H3/b11-9+/t14-,18-/m0/s1.
What are the key properties of ethyl (E)-5-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxocyclobutyl]pent-2-enoate?
ethyl (E)-5-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxocyclobutyl]pent-2-enoate has a molecular weight of 340.54 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxocyclobutyl]pent-2-enoate is sourced from PubChem (CID 177435463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).