4-[(2E,5R,6Z)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione

C16H21NO3 — CID 163150089

IUPAC4-[(2E,5R,6Z)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione
SMILESC=C/C(C)=C\[C@@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1
InChIInChI=1S/C16H21NO3/c1-4-11(2)8-12(3)14(18)7-5-6-13-9-15(19)17-16(20)10-13/h4-5,7-8,12-13H,1,6,9-10H2,2-3H3,(H,17,19,20)/b7-5+,11-8-/t12-/m1/s1
InChIKeyNADLNGOJVWPKBY-MCCDSYELSA-N
MW275.35 g/mol
LogP2.32
Rot. Bonds6

About 4-[(2E,5R,6Z)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione

4-[(2E,5R,6Z)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione (PubChem CID 163150089) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[(2E,5R,6Z)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione.

Molecular Properties

Compound Name4-[(2E,5R,6Z)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione
PubChem CID163150089
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-[(2E,5R,6Z)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione
SMILESC=C/C(C)=C\[C@@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1
InChIInChI=1S/C16H21NO3/c1-4-11(2)8-12(3)14(18)7-5-6-13-9-15(19)17-16(20)10-13/h4-5,7-8,12-13H,1,6,9-10H2,2-3H3,(H,17,19,20)/b7-5+,11-8-/t12-/m1/s1
InChIKeyNADLNGOJVWPKBY-MCCDSYELSA-N
XLogP2.32
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,5R,6Z)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione?
The IUPAC name of 4-[(2E,5R,6Z)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione (CID 163150089) is 4-[(2E,5R,6Z)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione.
What is the SMILES notation for 4-[(2E,5R,6Z)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione?
The canonical SMILES for 4-[(2E,5R,6Z)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione is C=C/C(C)=C\[C@@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[(2E,5R,6Z)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione?
The InChIKey is NADLNGOJVWPKBY-MCCDSYELSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-11(2)8-12(3)14(18)7-5-6-13-9-15(19)17-16(20)10-13/h4-5,7-8,12-13H,1,6,9-10H2,2-3H3,(H,17,19,20)/b7-5+,11-8-/t12-/m1/s1.
What are the key properties of 4-[(2E,5R,6Z)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione?
4-[(2E,5R,6Z)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione has a molecular weight of 275.35 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,5R,6Z)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione is sourced from PubChem (CID 163150089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).