1-(1-ethylpiperidin-3-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one

C27H47NO — CID 70403089

IUPAC1-(1-ethylpiperidin-3-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one
SMILESCCN1CCCC(C(=O)CC(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1
InChIInChI=1S/C27H47NO/c1-7-28-19-11-18-26(21-28)27(29)20-25(6)17-10-16-24(5)15-9-14-23(4)13-8-12-22(2)3/h12,14,16,25-26H,7-11,13,15,17-21H2,1-6H3
InChIKeyNDIPWXPBDZDEFK-UHFFFAOYSA-N
MW401.68 g/mol
LogP7.51
Rot. Bonds13

About 1-(1-ethylpiperidin-3-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one

1-(1-ethylpiperidin-3-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one (PubChem CID 70403089) has the molecular formula C27H47NO and a molecular weight of 401.68 g/mol. Its IUPAC name is 1-(1-ethylpiperidin-3-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one.

Molecular Properties

Compound Name1-(1-ethylpiperidin-3-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one
PubChem CID70403089
Molecular FormulaC27H47NO
Molecular Weight401.68 g/mol
Exact Mass401.37
IUPAC Name1-(1-ethylpiperidin-3-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one
SMILESCCN1CCCC(C(=O)CC(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1
InChIInChI=1S/C27H47NO/c1-7-28-19-11-18-26(21-28)27(29)20-25(6)17-10-16-24(5)15-9-14-23(4)13-8-12-22(2)3/h12,14,16,25-26H,7-11,13,15,17-21H2,1-6H3
InChIKeyNDIPWXPBDZDEFK-UHFFFAOYSA-N
XLogP7.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.68
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-ethylpiperidin-3-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one with MolForge

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Related Compounds

1-[(2R)-2,6-dimethylhept-5-enyl]piperidine-4-carboxamide
CID 26458004
2-[[(6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trienoyl]amino]acetic acid
CID 21298048
3-[1-(2,6-dimethylhept-5-enyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 45249688
(2E,6E,10E,14E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenamide
CID 21298047
(6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34,38,42,46-undecaen-1-ol
CID 91820232
(6E,10E,14E,18E,22E,26Z,30E,34E,38E,42E,46Z,50E,54E,58E,62E,66E,70E,74Z)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaen-1-ol
CID 11818896
3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol
CID 139698175
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-ethylpiperazine
CID 2059248
(2E,6E,10E,14E)-1-(3-hydroxypiperidin-1-yl)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-one
CID 70401551
[(3S)-1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-3-yl]methanol
CID 51980420
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
(2E,6E)-1-(2-hydroxypiperidin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one
CID 70403245

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpiperidin-3-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one?
The IUPAC name of 1-(1-ethylpiperidin-3-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one (CID 70403089) is 1-(1-ethylpiperidin-3-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one.
What is the SMILES notation for 1-(1-ethylpiperidin-3-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one?
The canonical SMILES for 1-(1-ethylpiperidin-3-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one is CCN1CCCC(C(=O)CC(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1.
What is the InChIKey of 1-(1-ethylpiperidin-3-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one?
The InChIKey is NDIPWXPBDZDEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO/c1-7-28-19-11-18-26(21-28)27(29)20-25(6)17-10-16-24(5)15-9-14-23(4)13-8-12-22(2)3/h12,14,16,25-26H,7-11,13,15,17-21H2,1-6H3.
What are the key properties of 1-(1-ethylpiperidin-3-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one?
1-(1-ethylpiperidin-3-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one has a molecular weight of 401.68 g/mol, XLogP of 7.51, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpiperidin-3-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one is sourced from PubChem (CID 70403089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).