methyl (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate

C22H32O6 — CID 176964060

IUPACmethyl (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate
SMILESCCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)OC
InChIInChI=1S/C22H32O6/c1-6-7-8-9-10-11-12-13-16(22(25)28-5)14-17-15(2)18(23)20(26-3)21(27-4)19(17)24/h14H,6-13H2,1-5H3/b16-14+
InChIKeyRHWXWROVCIENRP-JQIJEIRASA-N
MW392.49 g/mol
LogP4.20
Rot. Bonds12

About methyl (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate

methyl (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate (PubChem CID 176964060) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is methyl (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate
PubChem CID176964060
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Namemethyl (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate
SMILESCCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)OC
InChIInChI=1S/C22H32O6/c1-6-7-8-9-10-11-12-13-16(22(25)28-5)14-17-15(2)18(23)20(26-3)21(27-4)19(17)24/h14H,6-13H2,1-5H3/b16-14+
InChIKeyRHWXWROVCIENRP-JQIJEIRASA-N
XLogP4.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

APE1/Ref-1 Redox Inhibitor APX3330
CID 6439397
2-Methoxy-6-pentadecylcyclohexa-2,5-diene-1,4-dione
CID 71345494
2-Methoxy-6-tridecyl-1,4-benzoquinone
CID 10087379
Kojic acid dipalmitate
CID 15801174
2,5-dimethoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione
CID 21668690
2,5-Dimethoxy-3-tridecyl-[1,4]benzoquinone
CID 145696
2,5-Dimethoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione
CID 13833994
Hexadecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089169
Octadecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089170
Octadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089172
Icos-11-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089173
Docos-13-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089174

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate?
The IUPAC name of methyl (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate (CID 176964060) is methyl (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate.
What is the SMILES notation for methyl (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate?
The canonical SMILES for methyl (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate is CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)OC.
What is the InChIKey of methyl (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate?
The InChIKey is RHWXWROVCIENRP-JQIJEIRASA-N. The full InChI is InChI=1S/C22H32O6/c1-6-7-8-9-10-11-12-13-16(22(25)28-5)14-17-15(2)18(23)20(26-3)21(27-4)19(17)24/h14H,6-13H2,1-5H3/b16-14+.
What are the key properties of methyl (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate?
methyl (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate has a molecular weight of 392.49 g/mol, XLogP of 4.20, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate is sourced from PubChem (CID 176964060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).