2-[(2E,6E)-2,6-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C20H28O4 — CID 91535555

IUPAC2-[(2E,6E)-2,6-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC/C=C(\C)CC/C=C(\C)CC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C20H28O4/c1-7-9-13(2)10-8-11-14(3)12-16-15(4)17(21)19(23-5)20(24-6)18(16)22/h9,11H,7-8,10,12H2,1-6H3/b13-9+,14-11+
InChIKeyQNFZEAZTAZQKIX-IJFRVEDASA-N
MW332.44 g/mol
LogP4.43
Rot. Bonds8

About 2-[(2E,6E)-2,6-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-[(2E,6E)-2,6-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 91535555) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-[(2E,6E)-2,6-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(2E,6E)-2,6-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID91535555
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name2-[(2E,6E)-2,6-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC/C=C(\C)CC/C=C(\C)CC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C20H28O4/c1-7-9-13(2)10-8-11-14(3)12-16-15(4)17(21)19(23-5)20(24-6)18(16)22/h9,11H,7-8,10,12H2,1-6H3/b13-9+,14-11+
InChIKeyQNFZEAZTAZQKIX-IJFRVEDASA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
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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Related Compounds

2,3-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
CID 10596392
(2Z,6E,10E,14E,18E,22E)-24-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14,18,22-hexamethyltetracosa-2,6,10,14,18,22-hexaenoic acid
CID 67947642
2-methoxy-3,6-dimethyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione
CID 24768886
2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 135625501
(2E,6E,10E)-12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-(1-hydroxyethyl)-2,6,10-trimethyldodeca-2,6,10-trienamide
CID 139627323
2-amino-3-methoxy-6-methyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-dione
CID 25246233
2-(2-ethyl-6-methylhept-5-enyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 146916445
2,3-dimethoxy-5-methyl-6-[(3Z)-2,4,8-trimethylnona-3,7-dien-2-yl]cyclohexa-2,5-diene-1,4-dione;ethane
CID 143004420
2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
2-ethyl-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
CID 71165506
2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione
CID 167227129
10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate
CID 11090205

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E)-2,6-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(2E,6E)-2,6-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 91535555) is 2-[(2E,6E)-2,6-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(2E,6E)-2,6-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(2E,6E)-2,6-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is CC/C=C(\C)CC/C=C(\C)CC1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2-[(2E,6E)-2,6-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is QNFZEAZTAZQKIX-IJFRVEDASA-N. The full InChI is InChI=1S/C20H28O4/c1-7-9-13(2)10-8-11-14(3)12-16-15(4)17(21)19(23-5)20(24-6)18(16)22/h9,11H,7-8,10,12H2,1-6H3/b13-9+,14-11+.
What are the key properties of 2-[(2E,6E)-2,6-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-[(2E,6E)-2,6-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 332.44 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-2,6-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 91535555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).