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

C20H26O2 — CID 10063286

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione
SMILESCC(=O)C(C/C=C(\C)CCC=C(C)C)C(=O)c1ccccc1
InChIInChI=1S/C20H26O2/c1-15(2)9-8-10-16(3)13-14-19(17(4)21)20(22)18-11-6-5-7-12-18/h5-7,9,11-13,19H,8,10,14H2,1-4H3/b16-13+
InChIKeyIGBYBDXDOWPEHG-DTQAZKPQSA-N
MW298.43 g/mol
LogP5.16
Rot. Bonds8

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

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione (PubChem CID 10063286) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione
PubChem CID10063286
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione
SMILESCC(=O)C(C/C=C(\C)CCC=C(C)C)C(=O)c1ccccc1
InChIInChI=1S/C20H26O2/c1-15(2)9-8-10-16(3)13-14-19(17(4)21)20(22)18-11-6-5-7-12-18/h5-7,9,11-13,19H,8,10,14H2,1-4H3/b16-13+
InChIKeyIGBYBDXDOWPEHG-DTQAZKPQSA-N
XLogP5.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Related Compounds

(3Z)-4,8-dimethyl-1-phenylnona-3,7-dien-1-ol
CID 14027932
methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate
CID 12742943
1-phenyl-2-[(Z)-2-phenylbut-2-enyl]butane-1,3-dione
CID 101458406
3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272
3-anilino-1-phenyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-1-one
CID 154720217
ethyl 2-(furan-3-carbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate
CID 78104769
(4Z)-2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 6476245
1-[4-[(4E)-5,9-dimethyldeca-4,8-dien-2-yl]phenyl]ethanone
CID 155128526
2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
CID 53361119
2-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
CID 173203738
(5E)-6,10-dimethyl-3-sulfanylundeca-5,9-dienoic acid
CID 88700602
dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate
CID 10597387

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione (CID 10063286) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione is CC(=O)C(C/C=C(\C)CCC=C(C)C)C(=O)c1ccccc1.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione?
The InChIKey is IGBYBDXDOWPEHG-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H26O2/c1-15(2)9-8-10-16(3)13-14-19(17(4)21)20(22)18-11-6-5-7-12-18/h5-7,9,11-13,19H,8,10,14H2,1-4H3/b16-13+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione has a molecular weight of 298.43 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione is sourced from PubChem (CID 10063286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).