1-[(2E,4E,6Z)-1-(dimethylamino)-2-methyl-1-oxoocta-2,4,6-trien-4-yl]piperidine-3-carboxylic acid;ethane

C19H32N2O3 — CID 143483997

IUPAC1-[(2E,4E,6Z)-1-(dimethylamino)-2-methyl-1-oxoocta-2,4,6-trien-4-yl]piperidine-3-carboxylic acid;ethane
SMILESC/C=C\C=C(/C=C(\C)C(=O)N(C)C)N1CCCC(C(=O)O)C1.CC
InChIInChI=1S/C17H26N2O3.C2H6/c1-5-6-9-15(11-13(2)16(20)18(3)4)19-10-7-8-14(12-19)17(21)22;1-2/h5-6,9,11,14H,7-8,10,12H2,1-4H3,(H,21,22);1-2H3/b6-5-,13-11+,15-9+;
InChIKeyXLIVCYOSIHXYLZ-PNGMPULXSA-N
MW336.48 g/mol
LogP3.30
Rot. Bonds5

About 1-[(2E,4E,6Z)-1-(dimethylamino)-2-methyl-1-oxoocta-2,4,6-trien-4-yl]piperidine-3-carboxylic acid;ethane

1-[(2E,4E,6Z)-1-(dimethylamino)-2-methyl-1-oxoocta-2,4,6-trien-4-yl]piperidine-3-carboxylic acid;ethane (PubChem CID 143483997) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[(2E,4E,6Z)-1-(dimethylamino)-2-methyl-1-oxoocta-2,4,6-trien-4-yl]piperidine-3-carboxylic acid;ethane.

Molecular Properties

Compound Name1-[(2E,4E,6Z)-1-(dimethylamino)-2-methyl-1-oxoocta-2,4,6-trien-4-yl]piperidine-3-carboxylic acid;ethane
PubChem CID143483997
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name1-[(2E,4E,6Z)-1-(dimethylamino)-2-methyl-1-oxoocta-2,4,6-trien-4-yl]piperidine-3-carboxylic acid;ethane
SMILESC/C=C\C=C(/C=C(\C)C(=O)N(C)C)N1CCCC(C(=O)O)C1.CC
InChIInChI=1S/C17H26N2O3.C2H6/c1-5-6-9-15(11-13(2)16(20)18(3)4)19-10-7-8-14(12-19)17(21)22;1-2/h5-6,9,11,14H,7-8,10,12H2,1-4H3,(H,21,22);1-2H3/b6-5-,13-11+,15-9+;
InChIKeyXLIVCYOSIHXYLZ-PNGMPULXSA-N
XLogP3.30
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E,6Z)-1-(dimethylamino)-2-methyl-1-oxoocta-2,4,6-trien-4-yl]piperidine-3-carboxylic acid;ethane?
The IUPAC name of 1-[(2E,4E,6Z)-1-(dimethylamino)-2-methyl-1-oxoocta-2,4,6-trien-4-yl]piperidine-3-carboxylic acid;ethane (CID 143483997) is 1-[(2E,4E,6Z)-1-(dimethylamino)-2-methyl-1-oxoocta-2,4,6-trien-4-yl]piperidine-3-carboxylic acid;ethane.
What is the SMILES notation for 1-[(2E,4E,6Z)-1-(dimethylamino)-2-methyl-1-oxoocta-2,4,6-trien-4-yl]piperidine-3-carboxylic acid;ethane?
The canonical SMILES for 1-[(2E,4E,6Z)-1-(dimethylamino)-2-methyl-1-oxoocta-2,4,6-trien-4-yl]piperidine-3-carboxylic acid;ethane is C/C=C\C=C(/C=C(\C)C(=O)N(C)C)N1CCCC(C(=O)O)C1.CC.
What is the InChIKey of 1-[(2E,4E,6Z)-1-(dimethylamino)-2-methyl-1-oxoocta-2,4,6-trien-4-yl]piperidine-3-carboxylic acid;ethane?
The InChIKey is XLIVCYOSIHXYLZ-PNGMPULXSA-N. The full InChI is InChI=1S/C17H26N2O3.C2H6/c1-5-6-9-15(11-13(2)16(20)18(3)4)19-10-7-8-14(12-19)17(21)22;1-2/h5-6,9,11,14H,7-8,10,12H2,1-4H3,(H,21,22);1-2H3/b6-5-,13-11+,15-9+;.
What are the key properties of 1-[(2E,4E,6Z)-1-(dimethylamino)-2-methyl-1-oxoocta-2,4,6-trien-4-yl]piperidine-3-carboxylic acid;ethane?
1-[(2E,4E,6Z)-1-(dimethylamino)-2-methyl-1-oxoocta-2,4,6-trien-4-yl]piperidine-3-carboxylic acid;ethane has a molecular weight of 336.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E,6Z)-1-(dimethylamino)-2-methyl-1-oxoocta-2,4,6-trien-4-yl]piperidine-3-carboxylic acid;ethane is sourced from PubChem (CID 143483997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).