ethyl (E)-6-[(1R,2R)-2-carbonochloridoylcyclopentyl]-2-(trimethylsilylmethyl)hex-2-enoate

C18H31ClO3Si — CID 11451212

IUPACethyl (E)-6-[(1R,2R)-2-carbonochloridoylcyclopentyl]-2-(trimethylsilylmethyl)hex-2-enoate
SMILESCCOC(=O)/C(=C\CCC[C@@H]1CCC[C@H]1C(=O)Cl)C[Si](C)(C)C
InChIInChI=1S/C18H31ClO3Si/c1-5-22-18(21)15(13-23(2,3)4)10-7-6-9-14-11-8-12-16(14)17(19)20/h10,14,16H,5-9,11-13H2,1-4H3/b15-10-/t14-,16-/m1/s1
InChIKeyFMYFDIFQXZRYQK-LQWWUDNOSA-N
MW358.98 g/mol
LogP5.17
Rot. Bonds9

About ethyl (E)-6-[(1R,2R)-2-carbonochloridoylcyclopentyl]-2-(trimethylsilylmethyl)hex-2-enoate

ethyl (E)-6-[(1R,2R)-2-carbonochloridoylcyclopentyl]-2-(trimethylsilylmethyl)hex-2-enoate (PubChem CID 11451212) has the molecular formula C18H31ClO3Si and a molecular weight of 358.98 g/mol. Its IUPAC name is ethyl (E)-6-[(1R,2R)-2-carbonochloridoylcyclopentyl]-2-(trimethylsilylmethyl)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6-[(1R,2R)-2-carbonochloridoylcyclopentyl]-2-(trimethylsilylmethyl)hex-2-enoate
PubChem CID11451212
Molecular FormulaC18H31ClO3Si
Molecular Weight358.98 g/mol
Exact Mass358.17
IUPAC Nameethyl (E)-6-[(1R,2R)-2-carbonochloridoylcyclopentyl]-2-(trimethylsilylmethyl)hex-2-enoate
SMILESCCOC(=O)/C(=C\CCC[C@@H]1CCC[C@H]1C(=O)Cl)C[Si](C)(C)C
InChIInChI=1S/C18H31ClO3Si/c1-5-22-18(21)15(13-23(2,3)4)10-7-6-9-14-11-8-12-16(14)17(19)20/h10,14,16H,5-9,11-13H2,1-4H3/b15-10-/t14-,16-/m1/s1
InChIKeyFMYFDIFQXZRYQK-LQWWUDNOSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.98
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (Z)-16-oxo-2-(trimethylsilylmethyl)hexadec-2-enoate
CID 10407582
ethyl (E)-3-[(1R,2S)-2-ethenylcyclohexyl]-2-(trimethylsilylmethyl)prop-2-enoate
CID 11254894
ethyl (E)-3-[(1S,2S)-2-ethenylcyclohexyl]-2-(trimethylsilylmethyl)prop-2-enoate
CID 101092530
2-chloro-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoyl chloride
CID 175579587
cis-ethyl (1R,2R)-2-ethylcyclopentane-1-carboxylate
CID 101471525
trans-ethyl (1R,3R)-3-but-3-enyl-2-hydroxycyclohexane-1-carboxylate
CID 11042434
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
ethyl (E)-2-chloro-3-cyclopentylprop-2-enoate
CID 100936979
ethyl 2,3-dichlorocyclohexane-1-carboxylate
CID 174393055
trans-(1R,2R)-2-(5-propanoyloxypentyl)cyclohexane-1-carboxylic acid
CID 177308451
ethyl 2-aminocyclopentane-1-carboxylate;hydrochloride
CID 22258377
diethyl (2E)-2-pentylidenepentanedioate
CID 11043359

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-[(1R,2R)-2-carbonochloridoylcyclopentyl]-2-(trimethylsilylmethyl)hex-2-enoate?
The IUPAC name of ethyl (E)-6-[(1R,2R)-2-carbonochloridoylcyclopentyl]-2-(trimethylsilylmethyl)hex-2-enoate (CID 11451212) is ethyl (E)-6-[(1R,2R)-2-carbonochloridoylcyclopentyl]-2-(trimethylsilylmethyl)hex-2-enoate.
What is the SMILES notation for ethyl (E)-6-[(1R,2R)-2-carbonochloridoylcyclopentyl]-2-(trimethylsilylmethyl)hex-2-enoate?
The canonical SMILES for ethyl (E)-6-[(1R,2R)-2-carbonochloridoylcyclopentyl]-2-(trimethylsilylmethyl)hex-2-enoate is CCOC(=O)/C(=C\CCC[C@@H]1CCC[C@H]1C(=O)Cl)C[Si](C)(C)C.
What is the InChIKey of ethyl (E)-6-[(1R,2R)-2-carbonochloridoylcyclopentyl]-2-(trimethylsilylmethyl)hex-2-enoate?
The InChIKey is FMYFDIFQXZRYQK-LQWWUDNOSA-N. The full InChI is InChI=1S/C18H31ClO3Si/c1-5-22-18(21)15(13-23(2,3)4)10-7-6-9-14-11-8-12-16(14)17(19)20/h10,14,16H,5-9,11-13H2,1-4H3/b15-10-/t14-,16-/m1/s1.
What are the key properties of ethyl (E)-6-[(1R,2R)-2-carbonochloridoylcyclopentyl]-2-(trimethylsilylmethyl)hex-2-enoate?
ethyl (E)-6-[(1R,2R)-2-carbonochloridoylcyclopentyl]-2-(trimethylsilylmethyl)hex-2-enoate has a molecular weight of 358.98 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-[(1R,2R)-2-carbonochloridoylcyclopentyl]-2-(trimethylsilylmethyl)hex-2-enoate is sourced from PubChem (CID 11451212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).