ethyl 4-methyl-1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-4-carboxylate

C17H27NO2 — CID 88918174

IUPACethyl 4-methyl-1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-4-carboxylate
SMILESC=C/C=C\C=C(/C)CN1CCC(C)(C(=O)OCC)CC1
InChIInChI=1S/C17H27NO2/c1-5-7-8-9-15(3)14-18-12-10-17(4,11-13-18)16(19)20-6-2/h5,7-9H,1,6,10-14H2,2-4H3/b8-7-,15-9+
InChIKeyYZYFBJPVYXFIKK-USTJKHOZSA-N
MW277.41 g/mol
LogP3.34
Rot. Bonds6

About ethyl 4-methyl-1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-4-carboxylate

ethyl 4-methyl-1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-4-carboxylate (PubChem CID 88918174) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is ethyl 4-methyl-1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-4-carboxylate
PubChem CID88918174
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nameethyl 4-methyl-1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-4-carboxylate
SMILESC=C/C=C\C=C(/C)CN1CCC(C)(C(=O)OCC)CC1
InChIInChI=1S/C17H27NO2/c1-5-7-8-9-15(3)14-18-12-10-17(4,11-13-18)16(19)20-6-2/h5,7-9H,1,6,10-14H2,2-4H3/b8-7-,15-9+
InChIKeyYZYFBJPVYXFIKK-USTJKHOZSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 4-methyl-1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 4-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate
CID 118534908
4-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-1,4-thiazinane 1,1-dioxide
CID 143269479
ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate
CID 66977105
ethyl 4-[(E)-2-methylbut-2-enyl]piperazine-1-carboxylate
CID 783685
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
ethyl 4-acetyl-1-ethylpiperidine-4-carboxylate
CID 141202232
ethyl 8-methyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
CID 171935283
ethyl 1-ethenylcyclopropane-1-carboxylate
CID 15179001
acetic acid;ethyl 1-ethenylcyclopropane-1-carboxylate
CID 67925632
ethyl (E)-3-methyl-4-piperidin-1-ylbut-2-enoate
CID 59333090
ethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate
CID 159386259
5-bromo-2-(bromomethyl)pyrimidine;5-bromo-2-methylpyrimidine;ethyl 1-[(5-bromopyrimidin-2-yl)methyl]-4-methylpiperidine-4-carboxylate
CID 160735499

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-methyl-1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-4-carboxylate (CID 88918174) is ethyl 4-methyl-1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-methyl-1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-methyl-1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-4-carboxylate is C=C/C=C\C=C(/C)CN1CCC(C)(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-methyl-1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-4-carboxylate?
The InChIKey is YZYFBJPVYXFIKK-USTJKHOZSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-7-8-9-15(3)14-18-12-10-17(4,11-13-18)16(19)20-6-2/h5,7-9H,1,6,10-14H2,2-4H3/b8-7-,15-9+.
What are the key properties of ethyl 4-methyl-1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-4-carboxylate?
ethyl 4-methyl-1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-4-carboxylate has a molecular weight of 277.41 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-4-carboxylate is sourced from PubChem (CID 88918174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).