4-[(3E,6E)-4,6-bis[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;ethane

C31H61NO — CID 142087467

IUPAC4-[(3E,6E)-4,6-bis[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;ethane
SMILESC=C/C=C(\C=C/C)C(OC1CCN(C)CC1)C(/C=C\C)=C/C=C.CC.CC.CC.CC.CC
InChIInChI=1S/C21H31NO.5C2H6/c1-6-10-18(11-7-2)21(19(12-8-3)13-9-4)23-20-14-16-22(5)17-15-20;5*1-2/h6-13,20-21H,1,3,14-17H2,2,4-5H3;5*1-2H3/b11-7-,13-9-,18-10+,19-12+;;;;;
InChIKeyXLYGSONBYHTSHI-AZKYJXODSA-N
MW463.84 g/mol
LogP9.97
Rot. Bonds8

About 4-[(3E,6E)-4,6-bis[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;ethane

4-[(3E,6E)-4,6-bis[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;ethane (PubChem CID 142087467) has the molecular formula C31H61NO and a molecular weight of 463.84 g/mol. Its IUPAC name is 4-[(3E,6E)-4,6-bis[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;ethane.

Molecular Properties

Compound Name4-[(3E,6E)-4,6-bis[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;ethane
PubChem CID142087467
Molecular FormulaC31H61NO
Molecular Weight463.84 g/mol
Exact Mass463.48
IUPAC Name4-[(3E,6E)-4,6-bis[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;ethane
SMILESC=C/C=C(\C=C/C)C(OC1CCN(C)CC1)C(/C=C\C)=C/C=C.CC.CC.CC.CC.CC
InChIInChI=1S/C21H31NO.5C2H6/c1-6-10-18(11-7-2)21(19(12-8-3)13-9-4)23-20-14-16-22(5)17-15-20;5*1-2/h6-13,20-21H,1,3,14-17H2,2,4-5H3;5*1-2H3/b11-7-,13-9-,18-10+,19-12+;;;;;
InChIKeyXLYGSONBYHTSHI-AZKYJXODSA-N
XLogP9.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.84
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-Ethyl-4-(2-ethyl-6,6,6-trifluoro-5-methylhexa-2,4-dienoxy)piperidine
CID 90703251
1-methyl-4-[(3Z)-5-(trifluoromethoxymethyl)hexa-1,3,5-trien-2-yl]oxypiperidine
CID 142009799
4-(4-Fluorocyclohexa-2,4-dien-1-yl)oxy-1-methylpiperidine
CID 143392129
(3R)-1-[(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)methyl]-3-methylpiperidine
CID 144301846
1-[(2-Fluoro-6-methoxycyclohexa-2,4-dien-1-yl)methyl]piperidine
CID 144301902
N,N-dimethyl-3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropan-1-amine
CID 89122683
2-Hepta-1,3,5-trien-2-yl-4-methylmorpholine
CID 90729864
1-[(3Z,5Z)-7-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyocta-3,5-dienyl]-4-[4-[(1E,3Z,5E)-5-methylhepta-1,3,5-trienyl]cyclohexa-1,5-dien-1-yl]piperidine
CID 122651439
4-(2-Ethylbut-2-enyl)-2-hexa-2,4-dien-3-ylmorpholine
CID 123822583
8-ethyl-2-methyl-3,4-bis[(Z)-prop-1-enyl]-1-oxa-8-azaspiro[4.5]dec-3-ene
CID 130220142
8-tert-butyl-3,4-bis[(Z)-prop-1-enyl]-1-oxa-8-azaspiro[4.5]dec-3-ene
CID 130220365
N-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine
CID 138518670

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,6E)-4,6-bis[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;ethane?
The IUPAC name of 4-[(3E,6E)-4,6-bis[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;ethane (CID 142087467) is 4-[(3E,6E)-4,6-bis[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;ethane.
What is the SMILES notation for 4-[(3E,6E)-4,6-bis[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;ethane?
The canonical SMILES for 4-[(3E,6E)-4,6-bis[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;ethane is C=C/C=C(\C=C/C)C(OC1CCN(C)CC1)C(/C=C\C)=C/C=C.CC.CC.CC.CC.CC.
What is the InChIKey of 4-[(3E,6E)-4,6-bis[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;ethane?
The InChIKey is XLYGSONBYHTSHI-AZKYJXODSA-N. The full InChI is InChI=1S/C21H31NO.5C2H6/c1-6-10-18(11-7-2)21(19(12-8-3)13-9-4)23-20-14-16-22(5)17-15-20;5*1-2/h6-13,20-21H,1,3,14-17H2,2,4-5H3;5*1-2H3/b11-7-,13-9-,18-10+,19-12+;;;;;.
What are the key properties of 4-[(3E,6E)-4,6-bis[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;ethane?
4-[(3E,6E)-4,6-bis[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;ethane has a molecular weight of 463.84 g/mol, XLogP of 9.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,6E)-4,6-bis[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;ethane is sourced from PubChem (CID 142087467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).