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

C13H16O6 — CID 44518232

IUPACprop-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESC=CCOC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C13H16O6/c1-4-5-17-11(15)7-9(14)6-10-8-12(16)19-13(2,3)18-10/h4,8H,1,5-7H2,2-3H3
InChIKeyHIHVSJTZRYUGIN-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.26
Rot. Bonds6

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

prop-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (PubChem CID 44518232) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is prop-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
PubChem CID44518232
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Nameprop-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESC=CCOC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C13H16O6/c1-4-5-17-11(15)7-9(14)6-10-8-12(16)19-13(2,3)18-10/h4,8H,1,5-7H2,2-3H3
InChIKeyHIHVSJTZRYUGIN-UHFFFAOYSA-N
XLogP1.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.26
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'}

Analyze prop-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 12038446
1-(2,2-Dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione
CID 45103272
Methyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate
CID 101117299
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
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 56958792
Ethyl 3-(6-methoxycyclohexa-1,5-dien-1-yl)-3-oxopropanoate
CID 71200866
3,7-Dimethylocta-2,6-dienyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 76448866
ethyl (4E,6Z)-4-(1-methoxyethenyl)-3-oxoocta-4,6-dienoate
CID 143067610
2,2-Dimethyl-6-(2-oxohex-5-enyl)-1,3-dioxin-4-one
CID 176648667
Ethyl 4-oxo-6-propyl-2,3-dihydropyran-5-carboxylate
CID 12291202
ethyl 3-methyl-4-oxo-6-[(E)-prop-1-enyl]-2,3-dihydropyran-5-carboxylate
CID 13164166
Ethyl 2-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]prop-2-enoate
CID 15536940

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The IUPAC name of prop-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (CID 44518232) is prop-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.
What is the SMILES notation for prop-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The canonical SMILES for prop-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is C=CCOC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of prop-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The InChIKey is HIHVSJTZRYUGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-4-5-17-11(15)7-9(14)6-10-8-12(16)19-13(2,3)18-10/h4,8H,1,5-7H2,2-3H3.
What are the key properties of prop-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
prop-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate has a molecular weight of 268.26 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is sourced from PubChem (CID 44518232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).