2-[(E)-2,5-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C19H28O4 — CID 144831678

IUPAC2-[(E)-2,5-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCC/C(C)=C/CC(C)(C)C1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C19H28O4/c1-8-9-12(2)10-11-19(4,5)14-13(3)15(20)17(22-6)18(23-7)16(14)21/h10H,8-9,11H2,1-7H3/b12-10+
InChIKeyYDJFMLNKZXJTKV-ZRDIBKRKSA-N
MW320.43 g/mol
LogP4.12
Rot. Bonds7

About 2-[(E)-2,5-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-[(E)-2,5-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 144831678) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-[(E)-2,5-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(E)-2,5-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID144831678
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name2-[(E)-2,5-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCC/C(C)=C/CC(C)(C)C1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C19H28O4/c1-8-9-12(2)10-11-19(4,5)14-13(3)15(20)17(22-6)18(23-7)16(14)21/h10H,8-9,11H2,1-7H3/b12-10+
InChIKeyYDJFMLNKZXJTKV-ZRDIBKRKSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.12
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'}

Analyze 2-[(E)-2,5-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

Coenzyme Q2
CID 5280346
CID 9991775
CID 9991775
2,3-Dimethoxy-5-propylcyclohexa-2,5-diene-1,4-dione
CID 12451938
2-Methoxy-6-(1-methyl-2-oxopropyl) benzoquinone
CID 3025886
5-Ethenyl-5,6,7,8-tetrahydro-2,3-dimethoxy-5-methyl-8-(1-methylethenyl)-1,4-naphthalenedione
CID 135906
5-[(2E,6Z,7Z)-6-ethylidene-2-methylnona-2,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
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-[(E)-2,5-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(E)-2,5-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 144831678) is 2-[(E)-2,5-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(E)-2,5-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(E)-2,5-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is CCC/C(C)=C/CC(C)(C)C1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2-[(E)-2,5-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is YDJFMLNKZXJTKV-ZRDIBKRKSA-N. The full InChI is InChI=1S/C19H28O4/c1-8-9-12(2)10-11-19(4,5)14-13(3)15(20)17(22-6)18(23-7)16(14)21/h10H,8-9,11H2,1-7H3/b12-10+.
What are the key properties of 2-[(E)-2,5-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-[(E)-2,5-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 320.43 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2,5-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 144831678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).