(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate

C12H14O4 — CID 11379050

IUPAC(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCC1=CC(=O)C=CC1=O
InChIInChI=1S/C12H14O4/c1-8(2)5-12(15)16-7-9-6-10(13)3-4-11(9)14/h3-4,6,8H,5,7H2,1-2H3
InChIKeyJVMUMZYOAWLJQW-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.21
Rot. Bonds4

About (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate

(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate (PubChem CID 11379050) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate.

Molecular Properties

Compound Name(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate
PubChem CID11379050
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCC1=CC(=O)C=CC1=O
InChIInChI=1S/C12H14O4/c1-8(2)5-12(15)16-7-9-6-10(13)3-4-11(9)14/h3-4,6,8H,5,7H2,1-2H3
InChIKeyJVMUMZYOAWLJQW-UHFFFAOYSA-N
XLogP1.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.21
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'}

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Related Compounds

Dimethyl 4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 304499
Pyrenocine A
CID 6312351
(5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate
CID 10397387
Diethyl 7-oxo-1,3,5-cycloheptatriene-1,3-dicarboxylate
CID 363077
mollisolactone A
CID 54421891
2-(Acetoxymethyl)-1,4-benzoquinone
CID 148390
Dimethyl 7-Oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 12234536
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
4-[(3,6-Dioxocyclohexa-1,4-dien-1-yl)methoxy]-4-oxobutanoic acid
CID 14544999
Methyl 2,4adimethyla3,6adioxocyclohexaa1,4adienea1acarboxylate
CID 102183619
5-But-2-enoyl-4-methoxy-6-methylpyran-2-one
CID 131296

Frequently Asked Questions

What is the IUPAC name of (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate?
The IUPAC name of (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate (CID 11379050) is (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate.
What is the SMILES notation for (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate?
The canonical SMILES for (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate is CC(C)CC(=O)OCC1=CC(=O)C=CC1=O.
What is the InChIKey of (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate?
The InChIKey is JVMUMZYOAWLJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8(2)5-12(15)16-7-9-6-10(13)3-4-11(9)14/h3-4,6,8H,5,7H2,1-2H3.
What are the key properties of (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate?
(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate has a molecular weight of 222.24 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate is sourced from PubChem (CID 11379050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).