2,3-dimethoxy-5-methyl-6-(2,5,6,6-tetramethylhept-4-en-2-yl)cyclohexa-2,5-diene-1,4-dione

C20H30O4 — CID 123940941

IUPAC2,3-dimethoxy-5-methyl-6-(2,5,6,6-tetramethylhept-4-en-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C(C)(C)CC=C(C)C(C)(C)C)=C(C)C1=O
InChIInChI=1S/C20H30O4/c1-12(19(3,4)5)10-11-20(6,7)14-13(2)15(21)17(23-8)18(24-9)16(14)22/h10H,11H2,1-9H3
InChIKeyCUIWTZLBFGHYBH-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.37
Rot. Bonds5

About 2,3-dimethoxy-5-methyl-6-(2,5,6,6-tetramethylhept-4-en-2-yl)cyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-methyl-6-(2,5,6,6-tetramethylhept-4-en-2-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 123940941) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-(2,5,6,6-tetramethylhept-4-en-2-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-(2,5,6,6-tetramethylhept-4-en-2-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID123940941
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2,3-dimethoxy-5-methyl-6-(2,5,6,6-tetramethylhept-4-en-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C(C)(C)CC=C(C)C(C)(C)C)=C(C)C1=O
InChIInChI=1S/C20H30O4/c1-12(19(3,4)5)10-11-20(6,7)14-13(2)15(21)17(23-8)18(24-9)16(14)22/h10H,11H2,1-9H3
InChIKeyCUIWTZLBFGHYBH-UHFFFAOYSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.37
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

Coenzyme Q2
CID 5280346
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CID 3025886
5-Ethenyl-5,6,7,8-tetrahydro-2,3-dimethoxy-5-methyl-8-(1-methylethenyl)-1,4-naphthalenedione
CID 135906
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CID 5320195
Malbranicin
CID 21149987
Pseudoalteromone A
CID 76450517
3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 102204926
(5R,8R)-8-ethenyl-2,3-dimethoxy-8-methyl-5-prop-1-en-2-yl-6,7-dihydro-5H-naphthalene-1,4-dione
CID 163052493
2,3-dimethoxy-5-[(2S)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 163065511
2-(3,7-Dimethylocta-2,6-dien-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 119058

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methyl-6-(2,5,6,6-tetramethylhept-4-en-2-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-(2,5,6,6-tetramethylhept-4-en-2-yl)cyclohexa-2,5-diene-1,4-dione (CID 123940941) is 2,3-dimethoxy-5-methyl-6-(2,5,6,6-tetramethylhept-4-en-2-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-(2,5,6,6-tetramethylhept-4-en-2-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-(2,5,6,6-tetramethylhept-4-en-2-yl)cyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(C(C)(C)CC=C(C)C(C)(C)C)=C(C)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-(2,5,6,6-tetramethylhept-4-en-2-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is CUIWTZLBFGHYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-12(19(3,4)5)10-11-20(6,7)14-13(2)15(21)17(23-8)18(24-9)16(14)22/h10H,11H2,1-9H3.
What are the key properties of 2,3-dimethoxy-5-methyl-6-(2,5,6,6-tetramethylhept-4-en-2-yl)cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-(2,5,6,6-tetramethylhept-4-en-2-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 334.46 g/mol, XLogP of 4.37, 5 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-(2,5,6,6-tetramethylhept-4-en-2-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 123940941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).