3-methylbut-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate

C15H20O6 — CID 56649928

IUPAC3-methylbut-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESCC(C)=CCOC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C15H20O6/c1-10(2)5-6-19-13(17)8-11(16)7-12-9-14(18)21-15(3,4)20-12/h5,9H,6-8H2,1-4H3
InChIKeyVNVKEJCLJGPOQZ-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.04
Rot. Bonds6

About 3-methylbut-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate

3-methylbut-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (PubChem CID 56649928) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-methylbut-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Name3-methylbut-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
PubChem CID56649928
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name3-methylbut-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESCC(C)=CCOC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C15H20O6/c1-10(2)5-6-19-13(17)8-11(16)7-12-9-14(18)21-15(3,4)20-12/h5,9H,6-8H2,1-4H3
InChIKeyVNVKEJCLJGPOQZ-UHFFFAOYSA-N
XLogP2.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate
CID 957562
Mls000737884
CID 222209
Tert-butyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 12038446
Ethyl 6-methyl-4-oxo-2,3-dihydropyran-5-carboxylate
CID 12291204
Prop-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 44518232
1-(2,2-Dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione
CID 45103272
2,6-Diethyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911681
4-Oxo-2,6-dipropyl-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911684
2,6-Dibutyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911689
Methyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate
CID 101117299
2,6-Diisopropyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 129706999
methyl (4Z)-6-{[4-(2,2-dimethyl-6-oxo-2,6-dihydro-1,3-dioxin-4-yl)-3-oxobutanoyl]oxy}-4-methylhex-4-enoate
CID 102131824

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The IUPAC name of 3-methylbut-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (CID 56649928) is 3-methylbut-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.
What is the SMILES notation for 3-methylbut-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The canonical SMILES for 3-methylbut-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is CC(C)=CCOC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 3-methylbut-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The InChIKey is VNVKEJCLJGPOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-10(2)5-6-19-13(17)8-11(16)7-12-9-14(18)21-15(3,4)20-12/h5,9H,6-8H2,1-4H3.
What are the key properties of 3-methylbut-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
3-methylbut-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate has a molecular weight of 296.32 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is sourced from PubChem (CID 56649928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).