ethane;3-[[(2E,4E)-5-ethenyl-6-methylocta-2,4-dien-3-yl]oxymethyl]piperidine;propane

C22H43NO — CID 143089618

IUPACethane;3-[[(2E,4E)-5-ethenyl-6-methylocta-2,4-dien-3-yl]oxymethyl]piperidine;propane
SMILESC=C/C(=C\C(=C/C)OCC1CCCNC1)C(C)CC.CC.CCC
InChIInChI=1S/C17H29NO.C3H8.C2H6/c1-5-14(4)16(6-2)11-17(7-3)19-13-15-9-8-10-18-12-15;1-3-2;1-2/h6-7,11,14-15,18H,2,5,8-10,12-13H2,1,3-4H3;3H2,1-2H3;1-2H3/b16-11+,17-7+;;
InChIKeyOTTKNTHYJHPGAV-JULPXODSSA-N
MW337.59 g/mol
LogP6.51
Rot. Bonds7

About ethane;3-[[(2E,4E)-5-ethenyl-6-methylocta-2,4-dien-3-yl]oxymethyl]piperidine;propane

ethane;3-[[(2E,4E)-5-ethenyl-6-methylocta-2,4-dien-3-yl]oxymethyl]piperidine;propane (PubChem CID 143089618) has the molecular formula C22H43NO and a molecular weight of 337.59 g/mol. Its IUPAC name is ethane;3-[[(2E,4E)-5-ethenyl-6-methylocta-2,4-dien-3-yl]oxymethyl]piperidine;propane.

Molecular Properties

Compound Nameethane;3-[[(2E,4E)-5-ethenyl-6-methylocta-2,4-dien-3-yl]oxymethyl]piperidine;propane
PubChem CID143089618
Molecular FormulaC22H43NO
Molecular Weight337.59 g/mol
Exact Mass337.33
IUPAC Nameethane;3-[[(2E,4E)-5-ethenyl-6-methylocta-2,4-dien-3-yl]oxymethyl]piperidine;propane
SMILESC=C/C(=C\C(=C/C)OCC1CCCNC1)C(C)CC.CC.CCC
InChIInChI=1S/C17H29NO.C3H8.C2H6/c1-5-14(4)16(6-2)11-17(7-3)19-13-15-9-8-10-18-12-15;1-3-2;1-2/h6-7,11,14-15,18H,2,5,8-10,12-13H2,1,3-4H3;3H2,1-2H3;1-2H3/b16-11+,17-7+;;
InChIKeyOTTKNTHYJHPGAV-JULPXODSSA-N
XLogP6.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.59
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;3-[[(2E,4E)-5-ethenyl-6-methylocta-2,4-dien-3-yl]oxymethyl]piperidine;propane with MolForge

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Related Compounds

3-[(5-Fluorocyclohexa-1,5-dien-1-yl)oxymethyl]piperidine
CID 143089574
4-[2-(Cyclohexa-1,3-dien-1-ylmethoxy)-1,1-difluoroethyl]piperidine;ethane
CID 170614897
4-[2-[(2E,4E)-3-fluorohepta-2,4-dien-4-yl]oxyethyl]piperidine
CID 143759830
1-(4-methoxycyclohexa-2,4-dien-1-yl)-N-[(4-methoxycyclohexa-1,3-dien-1-yl)methyl]methanamine
CID 71102214
4-[2-(6-Methylhepta-1,3,5-trien-3-yloxy)ethyl]piperidine
CID 91060293
1-[6-ethyl-6-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-3-[(1-methylpiperidin-3-yl)methoxy]cyclohexa-1,3-dien-1-yl]-N-methylmethanamine
CID 130356531
3-(2H-pyran-2-yl)piperidine
CID 140987781
(3E,5Z)-2,4-dimethoxynona-3,5-diene;ethane;4-methylpiperidine
CID 141941011
N-[[5-(piperidin-3-ylmethoxy)cyclohexa-2,4-dien-1-yl]methyl]propan-1-amine
CID 142041414
3-(Cyclohexa-1,5-dien-1-yloxymethyl)piperidine
CID 142125077
3-(Cyclohexa-1,5-dien-1-yloxymethyl)piperidine;molecular hydrogen
CID 142125212
4-[2-(1,3,4-Trimethylcyclohepta-2,4,6-trien-1-yl)oxyethyl]piperidine
CID 142147605

Frequently Asked Questions

What is the IUPAC name of ethane;3-[[(2E,4E)-5-ethenyl-6-methylocta-2,4-dien-3-yl]oxymethyl]piperidine;propane?
The IUPAC name of ethane;3-[[(2E,4E)-5-ethenyl-6-methylocta-2,4-dien-3-yl]oxymethyl]piperidine;propane (CID 143089618) is ethane;3-[[(2E,4E)-5-ethenyl-6-methylocta-2,4-dien-3-yl]oxymethyl]piperidine;propane.
What is the SMILES notation for ethane;3-[[(2E,4E)-5-ethenyl-6-methylocta-2,4-dien-3-yl]oxymethyl]piperidine;propane?
The canonical SMILES for ethane;3-[[(2E,4E)-5-ethenyl-6-methylocta-2,4-dien-3-yl]oxymethyl]piperidine;propane is C=C/C(=C\C(=C/C)OCC1CCCNC1)C(C)CC.CC.CCC.
What is the InChIKey of ethane;3-[[(2E,4E)-5-ethenyl-6-methylocta-2,4-dien-3-yl]oxymethyl]piperidine;propane?
The InChIKey is OTTKNTHYJHPGAV-JULPXODSSA-N. The full InChI is InChI=1S/C17H29NO.C3H8.C2H6/c1-5-14(4)16(6-2)11-17(7-3)19-13-15-9-8-10-18-12-15;1-3-2;1-2/h6-7,11,14-15,18H,2,5,8-10,12-13H2,1,3-4H3;3H2,1-2H3;1-2H3/b16-11+,17-7+;;.
What are the key properties of ethane;3-[[(2E,4E)-5-ethenyl-6-methylocta-2,4-dien-3-yl]oxymethyl]piperidine;propane?
ethane;3-[[(2E,4E)-5-ethenyl-6-methylocta-2,4-dien-3-yl]oxymethyl]piperidine;propane has a molecular weight of 337.59 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[(2E,4E)-5-ethenyl-6-methylocta-2,4-dien-3-yl]oxymethyl]piperidine;propane is sourced from PubChem (CID 143089618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).