acetyl (E)-2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carbonyl)but-2-enoate

C15H14O6 — CID 141034933

IUPACacetyl (E)-2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carbonyl)but-2-enoate
SMILESC/C=C(/C(=O)OC(C)=O)C(=O)C1=C(C)C(=O)C(C)=CC1=O
InChIInChI=1S/C15H14O6/c1-5-10(15(20)21-9(4)16)14(19)12-8(3)13(18)7(2)6-11(12)17/h5-6H,1-4H3/b10-5+
InChIKeyCIUVAPYDYHSACT-BJMVGYQFSA-N
MW290.27 g/mol
LogP1.01
Rot. Bonds3

About acetyl (E)-2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carbonyl)but-2-enoate

acetyl (E)-2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carbonyl)but-2-enoate (PubChem CID 141034933) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is acetyl (E)-2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carbonyl)but-2-enoate.

Molecular Properties

Compound Nameacetyl (E)-2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carbonyl)but-2-enoate
PubChem CID141034933
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Nameacetyl (E)-2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carbonyl)but-2-enoate
SMILESC/C=C(/C(=O)OC(C)=O)C(=O)C1=C(C)C(=O)C(C)=CC1=O
InChIInChI=1S/C15H14O6/c1-5-10(15(20)21-9(4)16)14(19)12-8(3)13(18)7(2)6-11(12)17/h5-6H,1-4H3/b10-5+
InChIKeyCIUVAPYDYHSACT-BJMVGYQFSA-N
XLogP1.01
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-acetoacetyl-7-methyl-2H,5H-pyrano[4,3-b]pyran-2,5-dione
CID 377796
Methyl 3-oxocyclopent-1-enecarboxylate
CID 11029917
tert-butyl (6E)-3,5-dioxo-6-octenoate
CID 11770155
1-Cyclopentene-1-carboxylic acid, 5-oxo-, ethyl ester
CID 11263613
3-Methyl-4-(3-oxobutyl)furan-2,5-dione
CID 13568575
tert-Butyl3-oxocyclopent-1-enecarboxylate
CID 102512008
Tert-butyl 5-oxocyclopentene-1-carboxylate
CID 46192102
Ethyl 2-ethylidene-3-oxohept-6-enoate
CID 71427757
Ethyl 3-Oxo-1-cyclopentenecarboxylate
CID 85964472
ethyl (2E)-3-oxo-2-propylidenehexanoate
CID 88293531
Propyl 3-oxocyclopent-1-enecarboxylate
CID 102436268
3-Butanoyl-6-methyl-2h-pyran-2-one
CID 129776474

Frequently Asked Questions

What is the IUPAC name of acetyl (E)-2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carbonyl)but-2-enoate?
The IUPAC name of acetyl (E)-2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carbonyl)but-2-enoate (CID 141034933) is acetyl (E)-2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carbonyl)but-2-enoate.
What is the SMILES notation for acetyl (E)-2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carbonyl)but-2-enoate?
The canonical SMILES for acetyl (E)-2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carbonyl)but-2-enoate is C/C=C(/C(=O)OC(C)=O)C(=O)C1=C(C)C(=O)C(C)=CC1=O.
What is the InChIKey of acetyl (E)-2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carbonyl)but-2-enoate?
The InChIKey is CIUVAPYDYHSACT-BJMVGYQFSA-N. The full InChI is InChI=1S/C15H14O6/c1-5-10(15(20)21-9(4)16)14(19)12-8(3)13(18)7(2)6-11(12)17/h5-6H,1-4H3/b10-5+.
What are the key properties of acetyl (E)-2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carbonyl)but-2-enoate?
acetyl (E)-2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carbonyl)but-2-enoate has a molecular weight of 290.27 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (E)-2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carbonyl)but-2-enoate is sourced from PubChem (CID 141034933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).