1-O-ethyl 4-O-[(1R)-3-[(E)-2-trimethylsilylethenyl]cyclohex-2-en-1-yl] (Z)-but-2-enedioate

C17H26O4Si — CID 162411206

IUPAC1-O-ethyl 4-O-[(1R)-3-[(E)-2-trimethylsilylethenyl]cyclohex-2-en-1-yl] (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)O[C@H]1C=C(/C=C/[Si](C)(C)C)CCC1
InChIInChI=1S/C17H26O4Si/c1-5-20-16(18)9-10-17(19)21-15-8-6-7-14(13-15)11-12-22(2,3)4/h9-13,15H,5-8H2,1-4H3/b10-9-,12-11+/t15-/m1/s1
InChIKeyLCUNASIRBMQOFQ-CWUOWYQYSA-N
MW322.48 g/mol
LogP3.56
Rot. Bonds6

About 1-O-ethyl 4-O-[(1R)-3-[(E)-2-trimethylsilylethenyl]cyclohex-2-en-1-yl] (Z)-but-2-enedioate

1-O-ethyl 4-O-[(1R)-3-[(E)-2-trimethylsilylethenyl]cyclohex-2-en-1-yl] (Z)-but-2-enedioate (PubChem CID 162411206) has the molecular formula C17H26O4Si and a molecular weight of 322.48 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[(1R)-3-[(E)-2-trimethylsilylethenyl]cyclohex-2-en-1-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[(1R)-3-[(E)-2-trimethylsilylethenyl]cyclohex-2-en-1-yl] (Z)-but-2-enedioate
PubChem CID162411206
Molecular FormulaC17H26O4Si
Molecular Weight322.48 g/mol
Exact Mass322.16
IUPAC Name1-O-ethyl 4-O-[(1R)-3-[(E)-2-trimethylsilylethenyl]cyclohex-2-en-1-yl] (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)O[C@H]1C=C(/C=C/[Si](C)(C)C)CCC1
InChIInChI=1S/C17H26O4Si/c1-5-20-16(18)9-10-17(19)21-15-8-6-7-14(13-15)11-12-22(2,3)4/h9-13,15H,5-8H2,1-4H3/b10-9-,12-11+/t15-/m1/s1
InChIKeyLCUNASIRBMQOFQ-CWUOWYQYSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 53.56
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'}

Analyze 1-O-ethyl 4-O-[(1R)-3-[(E)-2-trimethylsilylethenyl]cyclohex-2-en-1-yl] (Z)-but-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

methyl (E)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]but-2-enoate
CID 44397378
5-Methylidene-6-pentylpyran-2-one
CID 25187962
tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
CID 11824407
ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate
CID 15934809
ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate
CID 15934810
methyl (2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate
CID 10710401
ethyl (2Z)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate
CID 14483734
[(1S)-3-(3-trimethylsilylprop-1-en-2-yl)cyclopent-2-en-1-yl] acetate
CID 10966588
(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 10974685
methyl (E)-3-[(6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohepten-1-yl]prop-2-enoate
CID 12162139
(9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-7,8,9,9a-tetrahydro-6H-cyclohepta[b]pyran-2-one
CID 12162141
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate
CID 46855129

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[(1R)-3-[(E)-2-trimethylsilylethenyl]cyclohex-2-en-1-yl] (Z)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[(1R)-3-[(E)-2-trimethylsilylethenyl]cyclohex-2-en-1-yl] (Z)-but-2-enedioate (CID 162411206) is 1-O-ethyl 4-O-[(1R)-3-[(E)-2-trimethylsilylethenyl]cyclohex-2-en-1-yl] (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[(1R)-3-[(E)-2-trimethylsilylethenyl]cyclohex-2-en-1-yl] (Z)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[(1R)-3-[(E)-2-trimethylsilylethenyl]cyclohex-2-en-1-yl] (Z)-but-2-enedioate is CCOC(=O)/C=C\C(=O)O[C@H]1C=C(/C=C/[Si](C)(C)C)CCC1.
What is the InChIKey of 1-O-ethyl 4-O-[(1R)-3-[(E)-2-trimethylsilylethenyl]cyclohex-2-en-1-yl] (Z)-but-2-enedioate?
The InChIKey is LCUNASIRBMQOFQ-CWUOWYQYSA-N. The full InChI is InChI=1S/C17H26O4Si/c1-5-20-16(18)9-10-17(19)21-15-8-6-7-14(13-15)11-12-22(2,3)4/h9-13,15H,5-8H2,1-4H3/b10-9-,12-11+/t15-/m1/s1.
What are the key properties of 1-O-ethyl 4-O-[(1R)-3-[(E)-2-trimethylsilylethenyl]cyclohex-2-en-1-yl] (Z)-but-2-enedioate?
1-O-ethyl 4-O-[(1R)-3-[(E)-2-trimethylsilylethenyl]cyclohex-2-en-1-yl] (Z)-but-2-enedioate has a molecular weight of 322.48 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[(1R)-3-[(E)-2-trimethylsilylethenyl]cyclohex-2-en-1-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 162411206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).