2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol

C20H30O4 — CID 164890062

IUPAC2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
SMILESCC/C(C)=C/CC/C(C)=C/Cc1c(C)c(O)c(OC)c(OC)c1O
InChIInChI=1S/C20H30O4/c1-7-13(2)9-8-10-14(3)11-12-16-15(4)17(21)19(23-5)20(24-6)18(16)22/h9,11,21-22H,7-8,10,12H2,1-6H3/b13-9+,14-11+
InChIKeyKIWJBVWGSOLLPZ-IJFRVEDASA-N
MW334.46 g/mol
LogP5.05
Rot. Bonds8

About 2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol

2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol (PubChem CID 164890062) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol.

Molecular Properties

Compound Name2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
PubChem CID164890062
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
SMILESCC/C(C)=C/CC/C(C)=C/Cc1c(C)c(O)c(OC)c(OC)c1O
InChIInChI=1S/C20H30O4/c1-7-13(2)9-8-10-14(3)11-12-16-15(4)17(21)19(23-5)20(24-6)18(16)22/h9,11,21-22H,7-8,10,12H2,1-6H3/b13-9+,14-11+
InChIKeyKIWJBVWGSOLLPZ-IJFRVEDASA-N
XLogP5.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
CID 154815659
2-[(2E,6Z,10E,14Z,18E,22E,26E,30E,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 163183422
2,3-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,4-diol
CID 10992743
2-[(2Z,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 175646711
2-[(2E,6E,10E,14E,18Z,22Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 66563646
2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 85358878
2,3-dimethoxy-5-methyl-6-[(2E,6E,10E)-3,7,11-trimethylpentadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
CID 172636036
2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14Z)-3,7,11-trimethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
CID 171662232
5-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl)-3-methoxy-6-methylbenzene-1,2,4-triol
CID 25203764
2-methoxy-3,5-dimethyl-6-[(E)-3-methylpent-2-enyl]benzene-1,4-diol
CID 58954650
2-methoxy-6-methyl-5-[(E)-3-methylpent-2-enyl]-3-[(2-methylpropan-2-yl)oxy]benzene-1,4-diol
CID 58954675
2-[(2E,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]-3-methyl-5,6-bis(trideuteriomethoxy)benzene-1,4-diol
CID 11828976

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol?
The IUPAC name of 2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol (CID 164890062) is 2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol.
What is the SMILES notation for 2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol?
The canonical SMILES for 2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol is CC/C(C)=C/CC/C(C)=C/Cc1c(C)c(O)c(OC)c(OC)c1O.
What is the InChIKey of 2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol?
The InChIKey is KIWJBVWGSOLLPZ-IJFRVEDASA-N. The full InChI is InChI=1S/C20H30O4/c1-7-13(2)9-8-10-14(3)11-12-16-15(4)17(21)19(23-5)20(24-6)18(16)22/h9,11,21-22H,7-8,10,12H2,1-6H3/b13-9+,14-11+.
What are the key properties of 2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol?
2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol has a molecular weight of 334.46 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol is sourced from PubChem (CID 164890062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).