4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-4-methylpiperidine

C21H33NO2 — CID 146527891

IUPAC4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-4-methylpiperidine
SMILESC=C/C=C(\C=C/C)OC1(C)CCN(CCOC(/C=C\C)=C/C)CC1
InChIInChI=1S/C21H33NO2/c1-6-10-19(9-4)23-18-17-22-15-13-21(5,14-16-22)24-20(11-7-2)12-8-3/h6-12H,2,13-18H2,1,3-5H3/b10-6-,12-8-,19-9+,20-11+
InChIKeyYIYYOQXIYRPRFR-DWNJYWBNSA-N
MW331.50 g/mol
LogP5.00
Rot. Bonds9

About 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-4-methylpiperidine

4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-4-methylpiperidine (PubChem CID 146527891) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-4-methylpiperidine.

Molecular Properties

Compound Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-4-methylpiperidine
PubChem CID146527891
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-4-methylpiperidine
SMILESC=C/C=C(\C=C/C)OC1(C)CCN(CCOC(/C=C\C)=C/C)CC1
InChIInChI=1S/C21H33NO2/c1-6-10-19(9-4)23-18-17-22-15-13-21(5,14-16-22)24-20(11-7-2)12-8-3/h6-12H,2,13-18H2,1,3-5H3/b10-6-,12-8-,19-9+,20-11+
InChIKeyYIYYOQXIYRPRFR-DWNJYWBNSA-N
XLogP5.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyethyl]pyrrolidine
CID 142819065
[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methanol
CID 145107636
ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxymethyl]oxirane
CID 143407124
(1E,3E)-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]oxymethyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine
CID 142041463
(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyhepta-1,3,5-triene
CID 143508019
4-O-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 134570192
1-methyl-4-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidin-4-ol
CID 155472398
1-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidin-4-amine
CID 144685440
2-[4-[(E)-but-2-enoyl]piperazin-1-yl]ethyl (E)-but-2-enoate
CID 6283253
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypiperidine
CID 88582834
4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
CID 123921110
4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 85471584

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-4-methylpiperidine?
The IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-4-methylpiperidine (CID 146527891) is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-4-methylpiperidine.
What is the SMILES notation for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-4-methylpiperidine?
The canonical SMILES for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-4-methylpiperidine is C=C/C=C(\C=C/C)OC1(C)CCN(CCOC(/C=C\C)=C/C)CC1.
What is the InChIKey of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-4-methylpiperidine?
The InChIKey is YIYYOQXIYRPRFR-DWNJYWBNSA-N. The full InChI is InChI=1S/C21H33NO2/c1-6-10-19(9-4)23-18-17-22-15-13-21(5,14-16-22)24-20(11-7-2)12-8-3/h6-12H,2,13-18H2,1,3-5H3/b10-6-,12-8-,19-9+,20-11+.
What are the key properties of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-4-methylpiperidine?
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-4-methylpiperidine has a molecular weight of 331.50 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-4-methylpiperidine is sourced from PubChem (CID 146527891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).