ethane;4-[[(2E,4E,6E)-4-fluoro-8-methylnona-2,4,6-trien-3-yl]oxymethyl]-1-methylpiperidine

C19H34FNO — CID 142399914

IUPACethane;4-[[(2E,4E,6E)-4-fluoro-8-methylnona-2,4,6-trien-3-yl]oxymethyl]-1-methylpiperidine
SMILESC/C=C(OCC1CCN(C)CC1)\C(F)=C/C=C/C(C)C.CC
InChIInChI=1S/C17H28FNO.C2H6/c1-5-17(16(18)8-6-7-14(2)3)20-13-15-9-11-19(4)12-10-15;1-2/h5-8,14-15H,9-13H2,1-4H3;1-2H3/b7-6+,16-8+,17-5+;
InChIKeyWJECOQRYDJILBB-DNYQZCESSA-N
MW311.49 g/mol
LogP5.34
Rot. Bonds6

About ethane;4-[[(2E,4E,6E)-4-fluoro-8-methylnona-2,4,6-trien-3-yl]oxymethyl]-1-methylpiperidine

ethane;4-[[(2E,4E,6E)-4-fluoro-8-methylnona-2,4,6-trien-3-yl]oxymethyl]-1-methylpiperidine (PubChem CID 142399914) has the molecular formula C19H34FNO and a molecular weight of 311.49 g/mol. Its IUPAC name is ethane;4-[[(2E,4E,6E)-4-fluoro-8-methylnona-2,4,6-trien-3-yl]oxymethyl]-1-methylpiperidine.

Molecular Properties

Compound Nameethane;4-[[(2E,4E,6E)-4-fluoro-8-methylnona-2,4,6-trien-3-yl]oxymethyl]-1-methylpiperidine
PubChem CID142399914
Molecular FormulaC19H34FNO
Molecular Weight311.49 g/mol
Exact Mass311.26
IUPAC Nameethane;4-[[(2E,4E,6E)-4-fluoro-8-methylnona-2,4,6-trien-3-yl]oxymethyl]-1-methylpiperidine
SMILESC/C=C(OCC1CCN(C)CC1)\C(F)=C/C=C/C(C)C.CC
InChIInChI=1S/C17H28FNO.C2H6/c1-5-17(16(18)8-6-7-14(2)3)20-13-15-9-11-19(4)12-10-15;1-2/h5-8,14-15H,9-13H2,1-4H3;1-2H3/b7-6+,16-8+,17-5+;
InChIKeyWJECOQRYDJILBB-DNYQZCESSA-N
XLogP5.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.49
LogP ≤ 55.34
H-Bond Donors ≤ 50
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;4-[[(2E,4E,6E)-4-fluoro-8-methylnona-2,4,6-trien-3-yl]oxymethyl]-1-methylpiperidine with MolForge

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Related Compounds

1-[(2E,4Z)-3-ethoxy-6-fluorohepta-2,4,6-trienyl]-3-methyl-4-[(E)-pent-2-en-2-yl]oxypiperidine
CID 134405162
4-[[(2E,4E,6E)-4-fluoro-8-methylnona-2,4,6-trien-3-yl]oxymethyl]-1-methylpiperidine
CID 142399915
1-Butyl-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)oxypiperidine
CID 143502498
1-[(3E,5Z)-3-fluoro-7-methoxy-2-methylocta-3,5,7-trienyl]piperidine
CID 144302450
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-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-1-methylpiperidine
CID 144151476
ethane;1-[(3E,5Z)-3-fluoro-7-methoxy-2-methylocta-3,5,7-trienyl]piperidine
CID 144302449
1-[(4Z)-6-ethoxy-3-methylidenehepta-4,6-dienyl]-4-methylpiperidine
CID 156817438
4-(Cyclohexa-1,5-dien-1-yloxymethyl)-1-methylpiperidine
CID 176015690
(3S)-1-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]oxypropyl]-3-methylpiperidine
CID 143322445
1-methyl-4-[[(3Z,5Z)-5-methylocta-3,5,7-trien-2-yl]oxymethyl]piperidine
CID 144334163

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[(2E,4E,6E)-4-fluoro-8-methylnona-2,4,6-trien-3-yl]oxymethyl]-1-methylpiperidine?
The IUPAC name of ethane;4-[[(2E,4E,6E)-4-fluoro-8-methylnona-2,4,6-trien-3-yl]oxymethyl]-1-methylpiperidine (CID 142399914) is ethane;4-[[(2E,4E,6E)-4-fluoro-8-methylnona-2,4,6-trien-3-yl]oxymethyl]-1-methylpiperidine.
What is the SMILES notation for ethane;4-[[(2E,4E,6E)-4-fluoro-8-methylnona-2,4,6-trien-3-yl]oxymethyl]-1-methylpiperidine?
The canonical SMILES for ethane;4-[[(2E,4E,6E)-4-fluoro-8-methylnona-2,4,6-trien-3-yl]oxymethyl]-1-methylpiperidine is C/C=C(OCC1CCN(C)CC1)\C(F)=C/C=C/C(C)C.CC.
What is the InChIKey of ethane;4-[[(2E,4E,6E)-4-fluoro-8-methylnona-2,4,6-trien-3-yl]oxymethyl]-1-methylpiperidine?
The InChIKey is WJECOQRYDJILBB-DNYQZCESSA-N. The full InChI is InChI=1S/C17H28FNO.C2H6/c1-5-17(16(18)8-6-7-14(2)3)20-13-15-9-11-19(4)12-10-15;1-2/h5-8,14-15H,9-13H2,1-4H3;1-2H3/b7-6+,16-8+,17-5+;.
What are the key properties of ethane;4-[[(2E,4E,6E)-4-fluoro-8-methylnona-2,4,6-trien-3-yl]oxymethyl]-1-methylpiperidine?
ethane;4-[[(2E,4E,6E)-4-fluoro-8-methylnona-2,4,6-trien-3-yl]oxymethyl]-1-methylpiperidine has a molecular weight of 311.49 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[(2E,4E,6E)-4-fluoro-8-methylnona-2,4,6-trien-3-yl]oxymethyl]-1-methylpiperidine is sourced from PubChem (CID 142399914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).