3,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1H-quinoline-2,4-dione

C29H39NO3 — CID 10551499

IUPAC3,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1H-quinoline-2,4-dione
SMILESCC(C)=CCC/C(C)=C/CC1(C/C=C(\C)CCC=C(C)C)C(=O)Nc2ccc(O)cc2C1=O
InChIInChI=1S/C29H39NO3/c1-20(2)9-7-11-22(5)15-17-29(18-16-23(6)12-8-10-21(3)4)27(32)25-19-24(31)13-14-26(25)30-28(29)33/h9-10,13-16,19,31H,7-8,11-12,17-18H2,1-6H3,(H,30,33)/b22-15+,23-16+
InChIKeySHPNXUNENDVMRG-QAOSGDJLSA-N
MW449.64 g/mol
LogP7.68
Rot. Bonds10

About 3,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1H-quinoline-2,4-dione

3,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1H-quinoline-2,4-dione (PubChem CID 10551499) has the molecular formula C29H39NO3 and a molecular weight of 449.64 g/mol. Its IUPAC name is 3,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1H-quinoline-2,4-dione.

Molecular Properties

Compound Name3,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1H-quinoline-2,4-dione
PubChem CID10551499
Molecular FormulaC29H39NO3
Molecular Weight449.64 g/mol
Exact Mass449.29
IUPAC Name3,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1H-quinoline-2,4-dione
SMILESCC(C)=CCC/C(C)=C/CC1(C/C=C(\C)CCC=C(C)C)C(=O)Nc2ccc(O)cc2C1=O
InChIInChI=1S/C29H39NO3/c1-20(2)9-7-11-22(5)15-17-29(18-16-23(6)12-8-10-21(3)4)27(32)25-19-24(31)13-14-26(25)30-28(29)33/h9-10,13-16,19,31H,7-8,11-12,17-18H2,1-6H3,(H,30,33)/b22-15+,23-16+
InChIKeySHPNXUNENDVMRG-QAOSGDJLSA-N
XLogP7.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1H-quinoline-2,4-dione?
The IUPAC name of 3,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1H-quinoline-2,4-dione (CID 10551499) is 3,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1H-quinoline-2,4-dione.
What is the SMILES notation for 3,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1H-quinoline-2,4-dione?
The canonical SMILES for 3,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1H-quinoline-2,4-dione is CC(C)=CCC/C(C)=C/CC1(C/C=C(\C)CCC=C(C)C)C(=O)Nc2ccc(O)cc2C1=O.
What is the InChIKey of 3,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1H-quinoline-2,4-dione?
The InChIKey is SHPNXUNENDVMRG-QAOSGDJLSA-N. The full InChI is InChI=1S/C29H39NO3/c1-20(2)9-7-11-22(5)15-17-29(18-16-23(6)12-8-10-21(3)4)27(32)25-19-24(31)13-14-26(25)30-28(29)33/h9-10,13-16,19,31H,7-8,11-12,17-18H2,1-6H3,(H,30,33)/b22-15+,23-16+.
What are the key properties of 3,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1H-quinoline-2,4-dione?
3,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1H-quinoline-2,4-dione has a molecular weight of 449.64 g/mol, XLogP of 7.68, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1H-quinoline-2,4-dione is sourced from PubChem (CID 10551499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).