2,3-dimethoxy-5-methyl-6-[1-methyl-2-[(E)-2,3,3-trimethylbut-1-enyl]cyclopropyl]cyclohexa-2,5-diene-1,4-dione

C20H28O4 — CID 144567834

IUPAC2,3-dimethoxy-5-methyl-6-[1-methyl-2-[(E)-2,3,3-trimethylbut-1-enyl]cyclopropyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C2(C)CC2/C=C(\C)C(C)(C)C)=C(C)C1=O
InChIInChI=1S/C20H28O4/c1-11(19(3,4)5)9-13-10-20(13,6)14-12(2)15(21)17(23-7)18(24-8)16(14)22/h9,13H,10H2,1-8H3/b11-9+
InChIKeyJGVLTKBZSSFVBN-PKNBQFBNSA-N
MW332.44 g/mol
LogP3.98
Rot. Bonds4

About 2,3-dimethoxy-5-methyl-6-[1-methyl-2-[(E)-2,3,3-trimethylbut-1-enyl]cyclopropyl]cyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-methyl-6-[1-methyl-2-[(E)-2,3,3-trimethylbut-1-enyl]cyclopropyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 144567834) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-[1-methyl-2-[(E)-2,3,3-trimethylbut-1-enyl]cyclopropyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-[1-methyl-2-[(E)-2,3,3-trimethylbut-1-enyl]cyclopropyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID144567834
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name2,3-dimethoxy-5-methyl-6-[1-methyl-2-[(E)-2,3,3-trimethylbut-1-enyl]cyclopropyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C2(C)CC2/C=C(\C)C(C)(C)C)=C(C)C1=O
InChIInChI=1S/C20H28O4/c1-11(19(3,4)5)9-13-10-20(13,6)14-12(2)15(21)17(23-7)18(24-8)16(14)22/h9,13H,10H2,1-8H3/b11-9+
InChIKeyJGVLTKBZSSFVBN-PKNBQFBNSA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.98
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

(6R,7R)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
CID 637396
5-Ethenyl-5,6,7,8-tetrahydro-2,3-dimethoxy-5-methyl-8-(1-methylethenyl)-1,4-naphthalenedione
CID 135906
Heliotropinone A
CID 10402654
2,3-Dimethoxy-10a-methyl-8-methylene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione
CID 10447644
(6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
CID 162911881
(8aR,10aS)-2,3-dimethoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione
CID 162971426
(8aR,10aS)-3-methoxy-8,10a-dimethyl-6,8a,9,10-tetrahydro-5H-anthracene-1,4-dione
CID 163019750
(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
3,4-dihydro-2H-pyran-6-yl-(4,4-dimethylcyclopenten-1-yl)methanone
CID 11321703
4-Methoxy-1-propan-2-ylbicyclo[4.1.0]hept-4-ene-2,3-dione
CID 166446948
2,5-Cyclohexadiene-1,4-dione, 2-(2-ethylbutyl)-6-methoxy-
CID 183883
(6R,7S)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
CID 162938010

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methyl-6-[1-methyl-2-[(E)-2,3,3-trimethylbut-1-enyl]cyclopropyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-[1-methyl-2-[(E)-2,3,3-trimethylbut-1-enyl]cyclopropyl]cyclohexa-2,5-diene-1,4-dione (CID 144567834) is 2,3-dimethoxy-5-methyl-6-[1-methyl-2-[(E)-2,3,3-trimethylbut-1-enyl]cyclopropyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-[1-methyl-2-[(E)-2,3,3-trimethylbut-1-enyl]cyclopropyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-[1-methyl-2-[(E)-2,3,3-trimethylbut-1-enyl]cyclopropyl]cyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(C2(C)CC2/C=C(\C)C(C)(C)C)=C(C)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-[1-methyl-2-[(E)-2,3,3-trimethylbut-1-enyl]cyclopropyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is JGVLTKBZSSFVBN-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H28O4/c1-11(19(3,4)5)9-13-10-20(13,6)14-12(2)15(21)17(23-7)18(24-8)16(14)22/h9,13H,10H2,1-8H3/b11-9+.
What are the key properties of 2,3-dimethoxy-5-methyl-6-[1-methyl-2-[(E)-2,3,3-trimethylbut-1-enyl]cyclopropyl]cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-[1-methyl-2-[(E)-2,3,3-trimethylbut-1-enyl]cyclopropyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 332.44 g/mol, XLogP of 3.98, 4 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-[1-methyl-2-[(E)-2,3,3-trimethylbut-1-enyl]cyclopropyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 144567834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).