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

C16H20O4 — CID 118733907

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC/C(C)=C/CC1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C16H20O4/c1-10(2)5-4-6-11(3)7-8-12-15(19)13(17)9-14(18)16(12)20/h5,7,9,17,20H,4,6,8H2,1-3H3/b11-7+
InChIKeyWLGCIQYXKPKVKY-YRNVUSSQSA-N
MW276.33 g/mol
LogP3.47
Rot. Bonds5

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

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (PubChem CID 118733907) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
PubChem CID118733907
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC/C(C)=C/CC1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C16H20O4/c1-10(2)5-4-6-11(3)7-8-12-15(19)13(17)9-14(18)16(12)20/h5,7,9,17,20H,4,6,8H2,1-3H3/b11-7+
InChIKeyWLGCIQYXKPKVKY-YRNVUSSQSA-N
XLogP3.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.47
H-Bond Donors ≤ 52
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'}

Analyze 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

Coenzyme Q2
CID 5280346
(E,E)-Boviquinone 3
CID 15379534
Boviquinone 4
CID 15379535
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone
CID 135398717
3-Demethylubiquinone-9
CID 135398691
2-Decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone
CID 135869618
Lanierone
CID 642486
2,3-Dihydroxy-5-undecyl-2,5-cyclohexadiene-1,4-dione
CID 137177207
2-(3,7,11,15,19,23,27,31,35,39-decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5-hydroxy-6-methoxy-3-methyl-2,5-Cyclohexadiene-1,4-dione
CID 135625501
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 118734014
2,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
CID 118734015
3-Ethyl-2,5-dihydroxy-1,4-benzoquinone
CID 821411

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (CID 118733907) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione is CC(C)=CCC/C(C)=C/CC1=C(O)C(=O)C=C(O)C1=O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is WLGCIQYXKPKVKY-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H20O4/c1-10(2)5-4-6-11(3)7-8-12-15(19)13(17)9-14(18)16(12)20/h5,7,9,17,20H,4,6,8H2,1-3H3/b11-7+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 276.33 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 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]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 118733907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).