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

C18H34O3Si — CID 10042076

IUPACethyl (E)-4-[(1S,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate
SMILESCCOC(=O)/C(=C\C[C@@H]1CCC[C@H]1CCCO)C[Si](C)(C)C
InChIInChI=1S/C18H34O3Si/c1-5-21-18(20)17(14-22(2,3)4)12-11-16-9-6-8-15(16)10-7-13-19/h12,15-16,19H,5-11,13-14H2,1-4H3/b17-12-/t15-,16-/m0/s1
InChIKeyBOUODYYZLZIJDJ-XDLJQUMRSA-N
MW326.55 g/mol
LogP4.39
Rot. Bonds9

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

ethyl (E)-4-[(1S,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate (PubChem CID 10042076) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is ethyl (E)-4-[(1S,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(1S,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate
PubChem CID10042076
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Nameethyl (E)-4-[(1S,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate
SMILESCCOC(=O)/C(=C\C[C@@H]1CCC[C@H]1CCCO)C[Si](C)(C)C
InChIInChI=1S/C18H34O3Si/c1-5-21-18(20)17(14-22(2,3)4)12-11-16-9-6-8-15(16)10-7-13-19/h12,15-16,19H,5-11,13-14H2,1-4H3/b17-12-/t15-,16-/m0/s1
InChIKeyBOUODYYZLZIJDJ-XDLJQUMRSA-N
XLogP4.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 54.39
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,2S)-2-(hydroxymethyl)cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate
CID 53362986
ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8,10-pentamethyldodeca-2,10-dienoate
CID 134940787
ethyl (Z)-4-[(1S,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate
CID 10336525
ethyl (Z)-16-hydroxy-2-(trimethylsilylmethyl)hexadec-2-enoate
CID 10340015
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)-12-hydroxy-2-(trimethylsilylmethyl)dodec-2-enoate
CID 10471737
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 (Z)-10-hydroxy-2-(trimethylsilylmethyl)dec-2-enoate
CID 177562154
ethyl 2-ethyl-7-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]hept-2-enoate
CID 54122285
ethyl (2Z)-2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethylcyclopentylidene]acetate
CID 58557275

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(1S,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate?
The IUPAC name of ethyl (E)-4-[(1S,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate (CID 10042076) is ethyl (E)-4-[(1S,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(1S,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(1S,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate is CCOC(=O)/C(=C\C[C@@H]1CCC[C@H]1CCCO)C[Si](C)(C)C.
What is the InChIKey of ethyl (E)-4-[(1S,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate?
The InChIKey is BOUODYYZLZIJDJ-XDLJQUMRSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-5-21-18(20)17(14-22(2,3)4)12-11-16-9-6-8-15(16)10-7-13-19/h12,15-16,19H,5-11,13-14H2,1-4H3/b17-12-/t15-,16-/m0/s1.
What are the key properties of ethyl (E)-4-[(1S,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate?
ethyl (E)-4-[(1S,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate has a molecular weight of 326.55 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(1S,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-(trimethylsilylmethyl)but-2-enoate is sourced from PubChem (CID 10042076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).