2,3-dimethoxy-5-methyl-6-[(3Z)-2,4,8-trimethylnona-3,7-dien-2-yl]cyclohexa-2,5-diene-1,4-dione;ethane

C23H36O4 — CID 143004420

IUPAC2,3-dimethoxy-5-methyl-6-[(3Z)-2,4,8-trimethylnona-3,7-dien-2-yl]cyclohexa-2,5-diene-1,4-dione;ethane
SMILESCC.COC1=C(OC)C(=O)C(C(C)(C)/C=C(/C)CCC=C(C)C)=C(C)C1=O
InChIInChI=1S/C21H30O4.C2H6/c1-13(2)10-9-11-14(3)12-21(5,6)16-15(4)17(22)19(24-7)20(25-8)18(16)23;1-2/h10,12H,9,11H2,1-8H3;1-2H3/b14-12-;
InChIKeyWFHVGUKLGUSNHG-CTMPBGLUSA-N
MW376.54 g/mol
LogP5.70
Rot. Bonds7

About 2,3-dimethoxy-5-methyl-6-[(3Z)-2,4,8-trimethylnona-3,7-dien-2-yl]cyclohexa-2,5-diene-1,4-dione;ethane

2,3-dimethoxy-5-methyl-6-[(3Z)-2,4,8-trimethylnona-3,7-dien-2-yl]cyclohexa-2,5-diene-1,4-dione;ethane (PubChem CID 143004420) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-[(3Z)-2,4,8-trimethylnona-3,7-dien-2-yl]cyclohexa-2,5-diene-1,4-dione;ethane.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-[(3Z)-2,4,8-trimethylnona-3,7-dien-2-yl]cyclohexa-2,5-diene-1,4-dione;ethane
PubChem CID143004420
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name2,3-dimethoxy-5-methyl-6-[(3Z)-2,4,8-trimethylnona-3,7-dien-2-yl]cyclohexa-2,5-diene-1,4-dione;ethane
SMILESCC.COC1=C(OC)C(=O)C(C(C)(C)/C=C(/C)CCC=C(C)C)=C(C)C1=O
InChIInChI=1S/C21H30O4.C2H6/c1-13(2)10-9-11-14(3)12-21(5,6)16-15(4)17(22)19(24-7)20(25-8)18(16)23;1-2/h10,12H,9,11H2,1-8H3;1-2H3/b14-12-;
InChIKeyWFHVGUKLGUSNHG-CTMPBGLUSA-N
XLogP5.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.70
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
2-(3,6-dimethylhept-5-en-3-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 139437012
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
2-[(E)-5-(dimethylamino)-2-methylhex-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 134204069
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-[(2E,6E)-2,6-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 91535555
2-(2-ethyl-6-methylhept-5-enyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 146916445
(3Z)-4,8-dimethylnona-3,7-diene-2,2-diol
CID 87392782
(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
[2,3-dimethoxy-6-methyl-4-oxo-5-[(E)-2,5,7-trimethyloct-4-en-2-yl]cyclohexa-2,5-dien-1-ylidene]oxidanium
CID 142872726
4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 71114015

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methyl-6-[(3Z)-2,4,8-trimethylnona-3,7-dien-2-yl]cyclohexa-2,5-diene-1,4-dione;ethane?
The IUPAC name of 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) is 2,3-dimethoxy-5-methyl-6-[(3Z)-2,4,8-trimethylnona-3,7-dien-2-yl]cyclohexa-2,5-diene-1,4-dione;ethane.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-[(3Z)-2,4,8-trimethylnona-3,7-dien-2-yl]cyclohexa-2,5-diene-1,4-dione;ethane?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-[(3Z)-2,4,8-trimethylnona-3,7-dien-2-yl]cyclohexa-2,5-diene-1,4-dione;ethane is CC.COC1=C(OC)C(=O)C(C(C)(C)/C=C(/C)CCC=C(C)C)=C(C)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-[(3Z)-2,4,8-trimethylnona-3,7-dien-2-yl]cyclohexa-2,5-diene-1,4-dione;ethane?
The InChIKey is WFHVGUKLGUSNHG-CTMPBGLUSA-N. The full InChI is InChI=1S/C21H30O4.C2H6/c1-13(2)10-9-11-14(3)12-21(5,6)16-15(4)17(22)19(24-7)20(25-8)18(16)23;1-2/h10,12H,9,11H2,1-8H3;1-2H3/b14-12-;.
What are the key properties of 2,3-dimethoxy-5-methyl-6-[(3Z)-2,4,8-trimethylnona-3,7-dien-2-yl]cyclohexa-2,5-diene-1,4-dione;ethane?
2,3-dimethoxy-5-methyl-6-[(3Z)-2,4,8-trimethylnona-3,7-dien-2-yl]cyclohexa-2,5-diene-1,4-dione;ethane has a molecular weight of 376.54 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methyl-6-[(3Z)-2,4,8-trimethylnona-3,7-dien-2-yl]cyclohexa-2,5-diene-1,4-dione;ethane is sourced from PubChem (CID 143004420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).