2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione

C18H21NO2 — CID 13123287

IUPAC2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione
SMILESCC(C)=CCC/C(C)=C\CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H21NO2/c1-13(2)7-6-8-14(3)11-12-19-17(20)15-9-4-5-10-16(15)18(19)21/h4-5,7,9-11H,6,8,12H2,1-3H3/b14-11-
InChIKeyNZUXIQHUOLOYNR-KAMYIIQDSA-N
MW283.37 g/mol
LogP3.98
Rot. Bonds5

About 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione

2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione (PubChem CID 13123287) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione
PubChem CID13123287
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione
SMILESCC(C)=CCC/C(C)=C\CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H21NO2/c1-13(2)7-6-8-14(3)11-12-19-17(20)15-9-4-5-10-16(15)18(19)21/h4-5,7,9-11H,6,8,12H2,1-3H3/b14-11-
InChIKeyNZUXIQHUOLOYNR-KAMYIIQDSA-N
XLogP3.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
CID 53361119
2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 53363554
2-[(E)-6-(1,3-dioxolan-2-yl)-3-methylhex-2-enyl]isoindole-1,3-dione
CID 10543352
2-(3,7,11,15-tetramethylhexadec-2-enyl)isoindole-1,3-dione
CID 175607133
2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]isoindole-1,3-dione
CID 164756235
methane;1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 161286673
4-chloro-1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one
CID 68540686
2-(1-hydroxy-6,10-dimethylundeca-5,9-dien-4-yl)isoindole-1,3-dione
CID 77170614
CID 89143390
CID 89143390
2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phthalazine-1,4-dione
CID 164623585
2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaenyl)naphthalene-1,4-dione
CID 25201329
2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59-pentadecamethylhexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58-pentadecaenyl]naphthalene-1,4-dione
CID 101282289

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione (CID 13123287) is 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione is CC(C)=CCC/C(C)=C\CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione?
The InChIKey is NZUXIQHUOLOYNR-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13(2)7-6-8-14(3)11-12-19-17(20)15-9-4-5-10-16(15)18(19)21/h4-5,7,9-11H,6,8,12H2,1-3H3/b14-11-.
What are the key properties of 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione?
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione has a molecular weight of 283.37 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione is sourced from PubChem (CID 13123287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).