(2E,6E)-1-(2-hydroxypiperidin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one

C20H33NO2 — CID 70403245

IUPAC(2E,6E)-1-(2-hydroxypiperidin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)N1CCCCC1O
InChIInChI=1S/C20H33NO2/c1-16(2)9-7-10-17(3)11-8-12-18(4)15-20(23)21-14-6-5-13-19(21)22/h9,11,15,19,22H,5-8,10,12-14H2,1-4H3/b17-11+,18-15+
InChIKeyHDLDAEZKIDHLSW-OVHYJKADSA-N
MW319.49 g/mol
LogP4.74
Rot. Bonds7

About (2E,6E)-1-(2-hydroxypiperidin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one

(2E,6E)-1-(2-hydroxypiperidin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one (PubChem CID 70403245) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is (2E,6E)-1-(2-hydroxypiperidin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one.

Molecular Properties

Compound Name(2E,6E)-1-(2-hydroxypiperidin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one
PubChem CID70403245
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name(2E,6E)-1-(2-hydroxypiperidin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)N1CCCCC1O
InChIInChI=1S/C20H33NO2/c1-16(2)9-7-10-17(3)11-8-12-18(4)15-20(23)21-14-6-5-13-19(21)22/h9,11,15,19,22H,5-8,10,12-14H2,1-4H3/b17-11+,18-15+
InChIKeyHDLDAEZKIDHLSW-OVHYJKADSA-N
XLogP4.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,6E,10E,14E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-one
CID 70408204
(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
1-(2-chloro-4,4-dimethylpiperazin-4-ium-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one
CID 70401946
1-[3-(dimethylamino)piperidin-1-yl]-3,7,11-trimethyldodeca-2,6,10-trien-1-one
CID 54177070
3,7,11-trimethyl-1-morpholin-4-yldodeca-2,6,10-trien-1-one
CID 6320518
(2E,6E,10E)-3,7,11,15-tetramethyl-1-piperazin-1-ylhexadeca-2,6,10,14-tetraen-1-one
CID 70430197
(2E,6E,10E)-1-[3-(diethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one
CID 21297965
1-(2-hydroxypiperidin-1-yl)ethanone
CID 70448488
3,7,11-trimethyldodeca-2,6,10-trienoyl chloride
CID 57199796
(2E,6E,10E,14E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenamide
CID 21298047
3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate
CID 54106608
(2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyl-N,N-di(propan-2-yl)octacosa-2,6,10,14,18,22,26-heptaenamide
CID 11307844

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-1-(2-hydroxypiperidin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one?
The IUPAC name of (2E,6E)-1-(2-hydroxypiperidin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one (CID 70403245) is (2E,6E)-1-(2-hydroxypiperidin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one.
What is the SMILES notation for (2E,6E)-1-(2-hydroxypiperidin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one?
The canonical SMILES for (2E,6E)-1-(2-hydroxypiperidin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)N1CCCCC1O.
What is the InChIKey of (2E,6E)-1-(2-hydroxypiperidin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one?
The InChIKey is HDLDAEZKIDHLSW-OVHYJKADSA-N. The full InChI is InChI=1S/C20H33NO2/c1-16(2)9-7-10-17(3)11-8-12-18(4)15-20(23)21-14-6-5-13-19(21)22/h9,11,15,19,22H,5-8,10,12-14H2,1-4H3/b17-11+,18-15+.
What are the key properties of (2E,6E)-1-(2-hydroxypiperidin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one?
(2E,6E)-1-(2-hydroxypiperidin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one has a molecular weight of 319.49 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-1-(2-hydroxypiperidin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one is sourced from PubChem (CID 70403245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).