2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylphthalazine-1,4-dione

C19H24N2O2 — CID 164618200

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylphthalazine-1,4-dione
SMILESCC(C)=CCC/C(C)=C/Cn1c(=O)c2ccccc2c(=O)n1C
InChIInChI=1S/C19H24N2O2/c1-14(2)8-7-9-15(3)12-13-21-19(23)17-11-6-5-10-16(17)18(22)20(21)4/h5-6,8,10-12H,7,9,13H2,1-4H3/b15-12+
InChIKeyABCNGMUSUBSCSG-NTCAYCPXSA-N
MW312.41 g/mol
LogP3.39
Rot. Bonds5

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylphthalazine-1,4-dione

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylphthalazine-1,4-dione (PubChem CID 164618200) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylphthalazine-1,4-dione.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylphthalazine-1,4-dione
PubChem CID164618200
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylphthalazine-1,4-dione
SMILESCC(C)=CCC/C(C)=C/Cn1c(=O)c2ccccc2c(=O)n1C
InChIInChI=1S/C19H24N2O2/c1-14(2)8-7-9-15(3)12-13-21-19(23)17-11-6-5-10-16(17)18(22)20(21)4/h5-6,8,10-12H,7,9,13H2,1-4H3/b15-12+
InChIKeyABCNGMUSUBSCSG-NTCAYCPXSA-N
XLogP3.39
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylphthalazine-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylphthalazine-1,4-dione?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylphthalazine-1,4-dione (CID 164618200) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylphthalazine-1,4-dione.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylphthalazine-1,4-dione?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylphthalazine-1,4-dione is CC(C)=CCC/C(C)=C/Cn1c(=O)c2ccccc2c(=O)n1C.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylphthalazine-1,4-dione?
The InChIKey is ABCNGMUSUBSCSG-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-14(2)8-7-9-15(3)12-13-21-19(23)17-11-6-5-10-16(17)18(22)20(21)4/h5-6,8,10-12H,7,9,13H2,1-4H3/b15-12+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylphthalazine-1,4-dione?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylphthalazine-1,4-dione has a molecular weight of 312.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylphthalazine-1,4-dione is sourced from PubChem (CID 164618200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).