ethyl (E)-4-[(1S,2S)-2-(3-oxopropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate

C18H32O3Si — CID 10336398

IUPACethyl (E)-4-[(1S,2S)-2-(3-oxopropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate
SMILESCCOC(=O)/C(=C\C[C@@H]1CCC[C@H]1CCC=O)C[Si](C)(C)C
InChIInChI=1S/C18H32O3Si/c1-5-21-18(20)17(14-22(2,3)4)12-11-16-9-6-8-15(16)10-7-13-19/h12-13,15-16H,5-11,14H2,1-4H3/b17-12-/t15-,16-/m0/s1
InChIKeyMKAOIACVZIOEFX-XDLJQUMRSA-N
MW324.54 g/mol
LogP4.60
Rot. Bonds9

About ethyl (E)-4-[(1S,2S)-2-(3-oxopropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate

ethyl (E)-4-[(1S,2S)-2-(3-oxopropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate (PubChem CID 10336398) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is ethyl (E)-4-[(1S,2S)-2-(3-oxopropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(1S,2S)-2-(3-oxopropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate
PubChem CID10336398
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Nameethyl (E)-4-[(1S,2S)-2-(3-oxopropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate
SMILESCCOC(=O)/C(=C\C[C@@H]1CCC[C@H]1CCC=O)C[Si](C)(C)C
InChIInChI=1S/C18H32O3Si/c1-5-21-18(20)17(14-22(2,3)4)12-11-16-9-6-8-15(16)10-7-13-19/h12-13,15-16H,5-11,14H2,1-4H3/b17-12-/t15-,16-/m0/s1
InChIKeyMKAOIACVZIOEFX-XDLJQUMRSA-N
XLogP4.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (Z)-12-oxo-2-(trimethylsilylmethyl)dodec-2-enoate
CID 10087793
ethyl (Z)-4-[(1S,2S)-2-(3-oxopropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate
CID 10358915
ethyl (Z)-4-[(1S,2S)-2-prop-2-enylcyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate
CID 10380602
ethyl (E)-4-[(1S,2S)-2-prop-2-enylcyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate
CID 10403042
ethyl (Z)-16-oxo-2-(trimethylsilylmethyl)hexadec-2-enoate
CID 10407582
ethyl (Z)-6-(2-oxocyclohexyl)-2-(trimethylsilylmethyl)hex-2-enoate
CID 11727091
cis-(1R,2R)-2-[(Z)-6-ethoxy-6-oxo-5-(trimethylsilylmethyl)hex-4-enyl]cyclopentane-1-carboxylic acid
CID 101088676
3-[(1S,2S)-2-[(E)-4-ethoxy-4-oxo-3-(trimethylsilylmethyl)but-2-enyl]cyclopentyl]propanoic acid
CID 101146819
ethyl (E)-2-ethylbut-2-enoate;2-methylcyclopentane-1-carbaldehyde
CID 178087993
ethyl (2E)-2-[2-(3-oxopropyl)cyclopentylidene]acetate
CID 9990700
ethyl (E)-4-[(1R,2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-3-prop-1-en-2-ylcyclopentyl]-2-methylbut-2-enoate
CID 10874244

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(1S,2S)-2-(3-oxopropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate?
The IUPAC name of ethyl (E)-4-[(1S,2S)-2-(3-oxopropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate (CID 10336398) is ethyl (E)-4-[(1S,2S)-2-(3-oxopropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(1S,2S)-2-(3-oxopropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(1S,2S)-2-(3-oxopropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate is CCOC(=O)/C(=C\C[C@@H]1CCC[C@H]1CCC=O)C[Si](C)(C)C.
What is the InChIKey of ethyl (E)-4-[(1S,2S)-2-(3-oxopropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate?
The InChIKey is MKAOIACVZIOEFX-XDLJQUMRSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-5-21-18(20)17(14-22(2,3)4)12-11-16-9-6-8-15(16)10-7-13-19/h12-13,15-16H,5-11,14H2,1-4H3/b17-12-/t15-,16-/m0/s1.
What are the key properties of ethyl (E)-4-[(1S,2S)-2-(3-oxopropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate?
ethyl (E)-4-[(1S,2S)-2-(3-oxopropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate has a molecular weight of 324.54 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(1S,2S)-2-(3-oxopropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate is sourced from PubChem (CID 10336398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).