ethyl 2-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]prop-2-enoate

C13H18O5 — CID 15536940

IUPACethyl 2-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]prop-2-enoate
SMILESC=C(CC1=C(C)OC(C)(C)OC1=O)C(=O)OCC
InChIInChI=1S/C13H18O5/c1-6-16-11(14)8(2)7-10-9(3)17-13(4,5)18-12(10)15/h2,6-7H2,1,3-5H3
InChIKeyCPJKURXFDZSWKT-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.08
Rot. Bonds4

About ethyl 2-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]prop-2-enoate

ethyl 2-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]prop-2-enoate (PubChem CID 15536940) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is ethyl 2-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]prop-2-enoate
PubChem CID15536940
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nameethyl 2-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]prop-2-enoate
SMILESC=C(CC1=C(C)OC(C)(C)OC1=O)C(=O)OCC
InChIInChI=1S/C13H18O5/c1-6-16-11(14)8(2)7-10-9(3)17-13(4,5)18-12(10)15/h2,6-7H2,1,3-5H3
InChIKeyCPJKURXFDZSWKT-UHFFFAOYSA-N
XLogP2.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3,4-dihydro-6-methyl-2H-pyran-5-carboxylate
CID 82467
5-ethoxycarbonyl-3,4-dihydro-6-methyl-2H-pyran-2-one
CID 11106016
Methyl 3,4-dihydro-6-methyl-2H-pyran-5-carboxylate
CID 14089449
diethyl 2,4,6-trimethyl-4H-pyran-3,5-dicarboxylate
CID 19086098
Ethyl 6-methyl-2-methylidene-3,4-dihydropyran-5-carboxylate
CID 15175277
Prop-2-enyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 44518232
Methyl 6-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)oct-5-enoate
CID 76448050
methyl (2R,4R)-2-ethoxy-4-ethyl-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506602
methyl (2R,4S)-2-ethoxy-4-ethyl-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506603
methyl (4S,5E,6S)-5-ethylidene-6-methoxy-4-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 168340622
5-[2-(1,3-Dioxolan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 10705326
2-ethoxy-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 21792862

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]prop-2-enoate (CID 15536940) is ethyl 2-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]prop-2-enoate is C=C(CC1=C(C)OC(C)(C)OC1=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]prop-2-enoate?
The InChIKey is CPJKURXFDZSWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-6-16-11(14)8(2)7-10-9(3)17-13(4,5)18-12(10)15/h2,6-7H2,1,3-5H3.
What are the key properties of ethyl 2-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]prop-2-enoate?
ethyl 2-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]prop-2-enoate has a molecular weight of 254.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]prop-2-enoate is sourced from PubChem (CID 15536940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).