methyl 2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate

C10H10O4 — CID 102183619

IUPACmethyl 2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(=O)C(C)=CC1=O
InChIInChI=1S/C10H10O4/c1-5-4-7(11)8(10(13)14-3)6(2)9(5)12/h4H,1-3H3
InChIKeyKUTBZSFBKPGOBN-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.57
Rot. Bonds1

About methyl 2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate

methyl 2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 102183619) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is methyl 2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
PubChem CID102183619
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Namemethyl 2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(=O)C(C)=CC1=O
InChIInChI=1S/C10H10O4/c1-5-4-7(11)8(10(13)14-3)6(2)9(5)12/h4H,1-3H3
InChIKeyKUTBZSFBKPGOBN-UHFFFAOYSA-N
XLogP0.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.57
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': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Geranyl acetoacetate
CID 5956805
(E)-3,7-Dimethyl-2,6-octadienyl 3-oxobutanoate
CID 54611954
sodium;(1E)-1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate
CID 23675081
mollisolactone A
CID 54421891
2-(Acetoxymethyl)-1,4-benzoquinone
CID 148390
methyl (2Z,6E,10E)-6,10-dimethyl-12-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate
CID 11282068
methyl (2E,6E,10E)-6,10-dimethyl-12-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate
CID 11351129
2,6-Dimethyl-3-methoxymethyl-p-benzoquinone
CID 6430513
(E)-Methyl 2-acetyloct-2-enoate
CID 11790166
Methyl 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylate
CID 10965121
[5-(Acetyloxymethyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl acetate
CID 14544997
(3,6-Dioxo-1,4-cyclohexadien-1-yl)methyl 3-methylbutanoate
CID 11379050

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (CID 102183619) is methyl 2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is COC(=O)C1=C(C)C(=O)C(C)=CC1=O.
What is the InChIKey of methyl 2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is KUTBZSFBKPGOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-5-4-7(11)8(10(13)14-3)6(2)9(5)12/h4H,1-3H3.
What are the key properties of methyl 2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
methyl 2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 194.19 g/mol, XLogP of 0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 102183619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).