ethyl (Z)-16-oxo-2-(trimethylsilylmethyl)hexadec-2-enoate

C22H42O3Si — CID 10407582

IUPACethyl (Z)-16-oxo-2-(trimethylsilylmethyl)hexadec-2-enoate
SMILESCCOC(=O)/C(=C/CCCCCCCCCCCCC=O)C[Si](C)(C)C
InChIInChI=1S/C22H42O3Si/c1-5-25-22(24)21(20-26(2,3)4)18-16-14-12-10-8-6-7-9-11-13-15-17-19-23/h18-19H,5-17,20H2,1-4H3/b21-18+
InChIKeyJUUNGEKQOMLFJS-DYTRJAOYSA-N
MW382.66 g/mol
LogP6.69
Rot. Bonds17

About ethyl (Z)-16-oxo-2-(trimethylsilylmethyl)hexadec-2-enoate

ethyl (Z)-16-oxo-2-(trimethylsilylmethyl)hexadec-2-enoate (PubChem CID 10407582) has the molecular formula C22H42O3Si and a molecular weight of 382.66 g/mol. Its IUPAC name is ethyl (Z)-16-oxo-2-(trimethylsilylmethyl)hexadec-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-16-oxo-2-(trimethylsilylmethyl)hexadec-2-enoate
PubChem CID10407582
Molecular FormulaC22H42O3Si
Molecular Weight382.66 g/mol
Exact Mass382.29
IUPAC Nameethyl (Z)-16-oxo-2-(trimethylsilylmethyl)hexadec-2-enoate
SMILESCCOC(=O)/C(=C/CCCCCCCCCCCCC=O)C[Si](C)(C)C
InChIInChI=1S/C22H42O3Si/c1-5-25-22(24)21(20-26(2,3)4)18-16-14-12-10-8-6-7-9-11-13-15-17-19-23/h18-19H,5-17,20H2,1-4H3/b21-18+
InChIKeyJUUNGEKQOMLFJS-DYTRJAOYSA-N
XLogP6.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.66
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (E)-6-[(1R,2R)-2-carbonochloridoylcyclopentyl]-2-(trimethylsilylmethyl)hex-2-enoate
CID 11451212
diethyl 2-acetyl-4-heptylidenepentanedioate
CID 71411269
ethyl 20-oxoicosanoate;methanol
CID 177225570
diethyl (2E)-2-heptylidene-4-methylpentanedioate
CID 15370227
ethyl (Z)-2-fluorohexadec-2-enoate
CID 89415305
ethyl carbonochloridate;pentanedial
CID 22320045
diethyl (2E)-2-pentylidenepentanedioate
CID 11043359
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
ethyl (Z)-2-fluorooct-2-enoate
CID 10867106
diethyl 2-(5-chloropentylidene)propanedioate
CID 15632904
ethyl butanoate;hexanal
CID 88606790

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-16-oxo-2-(trimethylsilylmethyl)hexadec-2-enoate?
The IUPAC name of ethyl (Z)-16-oxo-2-(trimethylsilylmethyl)hexadec-2-enoate (CID 10407582) is ethyl (Z)-16-oxo-2-(trimethylsilylmethyl)hexadec-2-enoate.
What is the SMILES notation for ethyl (Z)-16-oxo-2-(trimethylsilylmethyl)hexadec-2-enoate?
The canonical SMILES for ethyl (Z)-16-oxo-2-(trimethylsilylmethyl)hexadec-2-enoate is CCOC(=O)/C(=C/CCCCCCCCCCCCC=O)C[Si](C)(C)C.
What is the InChIKey of ethyl (Z)-16-oxo-2-(trimethylsilylmethyl)hexadec-2-enoate?
The InChIKey is JUUNGEKQOMLFJS-DYTRJAOYSA-N. The full InChI is InChI=1S/C22H42O3Si/c1-5-25-22(24)21(20-26(2,3)4)18-16-14-12-10-8-6-7-9-11-13-15-17-19-23/h18-19H,5-17,20H2,1-4H3/b21-18+.
What are the key properties of ethyl (Z)-16-oxo-2-(trimethylsilylmethyl)hexadec-2-enoate?
ethyl (Z)-16-oxo-2-(trimethylsilylmethyl)hexadec-2-enoate has a molecular weight of 382.66 g/mol, XLogP of 6.69, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-16-oxo-2-(trimethylsilylmethyl)hexadec-2-enoate is sourced from PubChem (CID 10407582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).