methyl (E)-6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-methylhex-4-enoate

C17H22O6 — CID 12824052

IUPACmethyl (E)-6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-methylhex-4-enoate
SMILESCOC(=O)CC/C(C)=C/CC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C17H22O6/c1-10(7-9-13(18)21-3)6-8-12-11(2)14(19)16(22-4)17(23-5)15(12)20/h6H,7-9H2,1-5H3/b10-6+
InChIKeyIWJFQKJRUBIBJN-UXBLZVDNSA-N
MW322.36 g/mol
LogP2.25
Rot. Bonds7

About methyl (E)-6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-methylhex-4-enoate

methyl (E)-6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-methylhex-4-enoate (PubChem CID 12824052) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl (E)-6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-methylhex-4-enoate
PubChem CID12824052
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Namemethyl (E)-6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-methylhex-4-enoate
SMILESCOC(=O)CC/C(C)=C/CC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C17H22O6/c1-10(7-9-13(18)21-3)6-8-12-11(2)14(19)16(22-4)17(23-5)15(12)20/h6H,7-9H2,1-5H3/b10-6+
InChIKeyIWJFQKJRUBIBJN-UXBLZVDNSA-N
XLogP2.25
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-methylhex-4-enoate?
The IUPAC name of methyl (E)-6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-methylhex-4-enoate (CID 12824052) is methyl (E)-6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-methylhex-4-enoate.
What is the SMILES notation for methyl (E)-6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-methylhex-4-enoate?
The canonical SMILES for methyl (E)-6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-methylhex-4-enoate is COC(=O)CC/C(C)=C/CC1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of methyl (E)-6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-methylhex-4-enoate?
The InChIKey is IWJFQKJRUBIBJN-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H22O6/c1-10(7-9-13(18)21-3)6-8-12-11(2)14(19)16(22-4)17(23-5)15(12)20/h6H,7-9H2,1-5H3/b10-6+.
What are the key properties of methyl (E)-6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-methylhex-4-enoate?
methyl (E)-6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-methylhex-4-enoate has a molecular weight of 322.36 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-methylhex-4-enoate is sourced from PubChem (CID 12824052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).