3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione

C22H30O3 — CID 10831180

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)=CCC/C(C)=C/CC1=C(O)C(CC=C(C)C)=C(C)C(=O)C1=O
InChIInChI=1S/C22H30O3/c1-14(2)8-7-9-16(5)11-13-19-21(24)18(12-10-15(3)4)17(6)20(23)22(19)25/h8,10-11,24H,7,9,12-13H2,1-6H3/b16-11+
InChIKeyZFMRRJZQXCKLEQ-LFIBNONCSA-N
MW342.48 g/mol
LogP5.71
Rot. Bonds7

About 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 10831180) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione
PubChem CID10831180
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)=CCC/C(C)=C/CC1=C(O)C(CC=C(C)C)=C(C)C(=O)C1=O
InChIInChI=1S/C22H30O3/c1-14(2)8-7-9-16(5)11-13-19-21(24)18(12-10-15(3)4)17(6)20(23)22(19)25/h8,10-11,24H,7,9,12-13H2,1-6H3/b16-11+
InChIKeyZFMRRJZQXCKLEQ-LFIBNONCSA-N
XLogP5.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-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 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione (CID 10831180) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione is CC(C)=CCC/C(C)=C/CC1=C(O)C(CC=C(C)C)=C(C)C(=O)C1=O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is ZFMRRJZQXCKLEQ-LFIBNONCSA-N. The full InChI is InChI=1S/C22H30O3/c1-14(2)8-7-9-16(5)11-13-19-21(24)18(12-10-15(3)4)17(6)20(23)22(19)25/h8,10-11,24H,7,9,12-13H2,1-6H3/b16-11+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 342.48 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 10831180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).