3-[2-[(2Z,4Z)-2-methyl-6-methylidene-7-oxocycloocta-2,4-dien-1-yl]ethyl]piperidine-2,6-dione

C17H21NO3 — CID 156529422

IUPAC3-[2-[(2Z,4Z)-2-methyl-6-methylidene-7-oxocycloocta-2,4-dien-1-yl]ethyl]piperidine-2,6-dione
SMILESC=C1/C=C\C=C(\C)C(CCC2CCC(=O)NC2=O)CC1=O
InChIInChI=1S/C17H21NO3/c1-11-4-3-5-12(2)15(19)10-14(11)7-6-13-8-9-16(20)18-17(13)21/h3-5,13-14H,2,6-10H2,1H3,(H,18,20,21)/b5-3-,11-4-
InChIKeyPXQYIIVYYYKSAT-QULOGMOTSA-N
MW287.36 g/mol
LogP2.47
Rot. Bonds3

About 3-[2-[(2Z,4Z)-2-methyl-6-methylidene-7-oxocycloocta-2,4-dien-1-yl]ethyl]piperidine-2,6-dione

3-[2-[(2Z,4Z)-2-methyl-6-methylidene-7-oxocycloocta-2,4-dien-1-yl]ethyl]piperidine-2,6-dione (PubChem CID 156529422) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[2-[(2Z,4Z)-2-methyl-6-methylidene-7-oxocycloocta-2,4-dien-1-yl]ethyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-[(2Z,4Z)-2-methyl-6-methylidene-7-oxocycloocta-2,4-dien-1-yl]ethyl]piperidine-2,6-dione
PubChem CID156529422
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-[2-[(2Z,4Z)-2-methyl-6-methylidene-7-oxocycloocta-2,4-dien-1-yl]ethyl]piperidine-2,6-dione
SMILESC=C1/C=C\C=C(\C)C(CCC2CCC(=O)NC2=O)CC1=O
InChIInChI=1S/C17H21NO3/c1-11-4-3-5-12(2)15(19)10-14(11)7-6-13-8-9-16(20)18-17(13)21/h3-5,13-14H,2,6-10H2,1H3,(H,18,20,21)/b5-3-,11-4-
InChIKeyPXQYIIVYYYKSAT-QULOGMOTSA-N
XLogP2.47
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.47
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'}

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Related Compounds

2,6-Piperidinedione, 4-(2-(3,5-dimethyl-2-oxocyclohexylidene)ethyl)-, (3S-trans)-
CID 6441268
4-[(2E)-2-[(3R,5S)-3,5-dimethyl-2-oxocyclohexylidene]ethyl]piperidine-2,6-dione
CID 44607166
4-[(2Z)-2-[(3R,5S)-3,5-dimethyl-2-oxocyclohexylidene]ethyl]piperidine-2,6-dione
CID 163090207
4-[(2E)-2-[(5R)-3,5-dimethyl-2-oxocyclohex-3-en-1-ylidene]ethyl]piperidine-2,6-dione
CID 163114501
4-[(2Z)-2-[(5R)-3,5-dimethyl-2-oxocyclohex-3-en-1-ylidene]ethyl]piperidine-2,6-dione
CID 163114502
4-[(2E,5R,6E)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione
CID 163190323
4-[(5R,6E)-5,7-dimethyl-4-oxonona-6,8-dienyl]piperidine-2,6-dione
CID 163190985
4-[(2E)-2-(5-methyl-2-oxo-cyclohexylidene)ethyl]piperidine-2,6-dione
CID 49802351
3-[(3Z,5E,8Z)-7-fluoro-2,7-dimethyldeca-3,5,8-trien-5-yl]piperidine-2,6-dione
CID 170064665
3-[(4Z,6Z)-5-fluoro-8,9-dimethyl-12-oxo-7-prop-1-en-2-ylpentadeca-4,6-dien-4-yl]piperidine-2,6-dione
CID 172617333
3-[(1E,7Z)-3-fluoro-3,6,6-trimethylcycloocta-1,4,7-trien-1-yl]piperidine-2,6-dione
CID 174094733
2,6-Piperidinedione, 4-[2-(3,5-dimethyl-2-oxocyclohexylidene)ethyl]-, (3S-trans)-
CID 164585

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2Z,4Z)-2-methyl-6-methylidene-7-oxocycloocta-2,4-dien-1-yl]ethyl]piperidine-2,6-dione?
The IUPAC name of 3-[2-[(2Z,4Z)-2-methyl-6-methylidene-7-oxocycloocta-2,4-dien-1-yl]ethyl]piperidine-2,6-dione (CID 156529422) is 3-[2-[(2Z,4Z)-2-methyl-6-methylidene-7-oxocycloocta-2,4-dien-1-yl]ethyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-[(2Z,4Z)-2-methyl-6-methylidene-7-oxocycloocta-2,4-dien-1-yl]ethyl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-[(2Z,4Z)-2-methyl-6-methylidene-7-oxocycloocta-2,4-dien-1-yl]ethyl]piperidine-2,6-dione is C=C1/C=C\C=C(\C)C(CCC2CCC(=O)NC2=O)CC1=O.
What is the InChIKey of 3-[2-[(2Z,4Z)-2-methyl-6-methylidene-7-oxocycloocta-2,4-dien-1-yl]ethyl]piperidine-2,6-dione?
The InChIKey is PXQYIIVYYYKSAT-QULOGMOTSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-4-3-5-12(2)15(19)10-14(11)7-6-13-8-9-16(20)18-17(13)21/h3-5,13-14H,2,6-10H2,1H3,(H,18,20,21)/b5-3-,11-4-.
What are the key properties of 3-[2-[(2Z,4Z)-2-methyl-6-methylidene-7-oxocycloocta-2,4-dien-1-yl]ethyl]piperidine-2,6-dione?
3-[2-[(2Z,4Z)-2-methyl-6-methylidene-7-oxocycloocta-2,4-dien-1-yl]ethyl]piperidine-2,6-dione has a molecular weight of 287.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2Z,4Z)-2-methyl-6-methylidene-7-oxocycloocta-2,4-dien-1-yl]ethyl]piperidine-2,6-dione is sourced from PubChem (CID 156529422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).