3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

C17H22O4 — CID 118733912

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(C/C=C(\C)CCC=C(C)C)C1=O
InChIInChI=1S/C17H22O4/c1-11(2)6-5-7-12(3)8-9-13-16(19)14(18)10-15(21-4)17(13)20/h6,8,10,19H,5,7,9H2,1-4H3/b12-8+
InChIKeyMDUHETMFMHWBIR-XYOKQWHBSA-N
MW290.36 g/mol
LogP3.56
Rot. Bonds6

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

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 118733912) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID118733912
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(C/C=C(\C)CCC=C(C)C)C1=O
InChIInChI=1S/C17H22O4/c1-11(2)6-5-7-12(3)8-9-13-16(19)14(18)10-15(21-4)17(13)20/h6,8,10,19H,5,7,9H2,1-4H3/b12-8+
InChIKeyMDUHETMFMHWBIR-XYOKQWHBSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (CID 118733912) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(O)=C(C/C=C(\C)CCC=C(C)C)C1=O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is MDUHETMFMHWBIR-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H22O4/c1-11(2)6-5-7-12(3)8-9-13-16(19)14(18)10-15(21-4)17(13)20/h6,8,10,19H,5,7,9H2,1-4H3/b12-8+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 290.36 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 118733912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).