3-[(1S,2S)-2-[(E)-4-ethoxy-4-oxo-3-(trimethylsilylmethyl)but-2-enyl]cyclopentyl]propanoic acid

C18H32O4Si — CID 101146819

IUPAC3-[(1S,2S)-2-[(E)-4-ethoxy-4-oxo-3-(trimethylsilylmethyl)but-2-enyl]cyclopentyl]propanoic acid
SMILESCCOC(=O)/C(=C\C[C@@H]1CCC[C@H]1CCC(=O)O)C[Si](C)(C)C
InChIInChI=1S/C18H32O4Si/c1-5-22-18(21)16(13-23(2,3)4)10-9-14-7-6-8-15(14)11-12-17(19)20/h10,14-15H,5-9,11-13H2,1-4H3,(H,19,20)/b16-10-/t14-,15-/m0/s1
InChIKeyRVABOQQUPYRMPO-BMWRIWPGSA-N
MW340.54 g/mol
LogP4.49
Rot. Bonds9

About 3-[(1S,2S)-2-[(E)-4-ethoxy-4-oxo-3-(trimethylsilylmethyl)but-2-enyl]cyclopentyl]propanoic acid

3-[(1S,2S)-2-[(E)-4-ethoxy-4-oxo-3-(trimethylsilylmethyl)but-2-enyl]cyclopentyl]propanoic acid (PubChem CID 101146819) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is 3-[(1S,2S)-2-[(E)-4-ethoxy-4-oxo-3-(trimethylsilylmethyl)but-2-enyl]cyclopentyl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,2S)-2-[(E)-4-ethoxy-4-oxo-3-(trimethylsilylmethyl)but-2-enyl]cyclopentyl]propanoic acid
PubChem CID101146819
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Name3-[(1S,2S)-2-[(E)-4-ethoxy-4-oxo-3-(trimethylsilylmethyl)but-2-enyl]cyclopentyl]propanoic acid
SMILESCCOC(=O)/C(=C\C[C@@H]1CCC[C@H]1CCC(=O)O)C[Si](C)(C)C
InChIInChI=1S/C18H32O4Si/c1-5-22-18(21)16(13-23(2,3)4)10-9-14-7-6-8-15(14)11-12-17(19)20/h10,14-15H,5-9,11-13H2,1-4H3,(H,19,20)/b16-10-/t14-,15-/m0/s1
InChIKeyRVABOQQUPYRMPO-BMWRIWPGSA-N
XLogP4.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 54.49
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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Related Compounds

ethyl (E,4R)-4-[(1R,2R)-2-formylcyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate
CID 53362987
ethyl (E)-4-[(1S,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate
CID 10042076
ethyl (E)-4-[(1S,2S)-2-(3-oxopropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate
CID 10336398
ethyl (Z)-4-[(1S,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate
CID 10336525
ethyl (Z)-4-[(1S,2S)-2-(3-oxopropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate
CID 10358915
cis-(1R,2R)-2-[(Z)-6-ethoxy-6-oxo-5-(trimethylsilylmethyl)hex-4-enyl]cyclopentane-1-carboxylic acid
CID 101088676
ethyl 7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate
CID 53948103
ethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate
CID 54373050
2-trimethylsilylethyl 2-[(2S)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-2-enoate
CID 67782312
2-trimethylsilylethyl 2-[(2R,5S)-2-hydroxy-5-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate
CID 67782322
3-Cyclohexyl-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid
CID 67912177
decyl 2-[5-[(1R,2S)-2-(3,3-dihydroxyoctyl)-5-oxocyclopentyl]-2-oxopentylidene]dodecanoate
CID 68123639

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-[(E)-4-ethoxy-4-oxo-3-(trimethylsilylmethyl)but-2-enyl]cyclopentyl]propanoic acid?
The IUPAC name of 3-[(1S,2S)-2-[(E)-4-ethoxy-4-oxo-3-(trimethylsilylmethyl)but-2-enyl]cyclopentyl]propanoic acid (CID 101146819) is 3-[(1S,2S)-2-[(E)-4-ethoxy-4-oxo-3-(trimethylsilylmethyl)but-2-enyl]cyclopentyl]propanoic acid.
What is the SMILES notation for 3-[(1S,2S)-2-[(E)-4-ethoxy-4-oxo-3-(trimethylsilylmethyl)but-2-enyl]cyclopentyl]propanoic acid?
The canonical SMILES for 3-[(1S,2S)-2-[(E)-4-ethoxy-4-oxo-3-(trimethylsilylmethyl)but-2-enyl]cyclopentyl]propanoic acid is CCOC(=O)/C(=C\C[C@@H]1CCC[C@H]1CCC(=O)O)C[Si](C)(C)C.
What is the InChIKey of 3-[(1S,2S)-2-[(E)-4-ethoxy-4-oxo-3-(trimethylsilylmethyl)but-2-enyl]cyclopentyl]propanoic acid?
The InChIKey is RVABOQQUPYRMPO-BMWRIWPGSA-N. The full InChI is InChI=1S/C18H32O4Si/c1-5-22-18(21)16(13-23(2,3)4)10-9-14-7-6-8-15(14)11-12-17(19)20/h10,14-15H,5-9,11-13H2,1-4H3,(H,19,20)/b16-10-/t14-,15-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-[(E)-4-ethoxy-4-oxo-3-(trimethylsilylmethyl)but-2-enyl]cyclopentyl]propanoic acid?
3-[(1S,2S)-2-[(E)-4-ethoxy-4-oxo-3-(trimethylsilylmethyl)but-2-enyl]cyclopentyl]propanoic acid has a molecular weight of 340.54 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-[(E)-4-ethoxy-4-oxo-3-(trimethylsilylmethyl)but-2-enyl]cyclopentyl]propanoic acid is sourced from PubChem (CID 101146819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).