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

C21H28O4 — CID 636511

IUPAC4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)=CCC/C(C)=C/CC1=C(O)C(=O)C(=O)C(CC=C(C)C)=C1O
InChIInChI=1S/C21H28O4/c1-13(2)7-6-8-15(5)10-12-17-18(22)16(11-9-14(3)4)19(23)21(25)20(17)24/h7,9-10,22,24H,6,8,11-12H2,1-5H3/b15-10+
InChIKeyOXDKRQBRJWYFPA-XNTDXEJSSA-N
MW344.45 g/mol
LogP5.20
Rot. Bonds7

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

4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 636511) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione
PubChem CID636511
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)=CCC/C(C)=C/CC1=C(O)C(=O)C(=O)C(CC=C(C)C)=C1O
InChIInChI=1S/C21H28O4/c1-13(2)7-6-8-15(5)10-12-17-18(22)16(11-9-14(3)4)19(23)21(25)20(17)24/h7,9-10,22,24H,6,8,11-12H2,1-5H3/b15-10+
InChIKeyOXDKRQBRJWYFPA-XNTDXEJSSA-N
XLogP5.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione (CID 636511) is 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione is CC(C)=CCC/C(C)=C/CC1=C(O)C(=O)C(=O)C(CC=C(C)C)=C1O.
What is the InChIKey of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is OXDKRQBRJWYFPA-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H28O4/c1-13(2)7-6-8-15(5)10-12-17-18(22)16(11-9-14(3)4)19(23)21(25)20(17)24/h7,9-10,22,24H,6,8,11-12H2,1-5H3/b15-10+.
What are the key properties of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione?
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 344.45 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 636511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).