ethyl (3Z)-3-(5,5-dimethyl-1,4-dioxan-2-ylidene)-2-oxopropanoate

C11H16O5 — CID 67235709

IUPACethyl (3Z)-3-(5,5-dimethyl-1,4-dioxan-2-ylidene)-2-oxopropanoate
SMILESCCOC(=O)C(=O)/C=C1/COC(C)(C)CO1
InChIInChI=1S/C11H16O5/c1-4-14-10(13)9(12)5-8-6-16-11(2,3)7-15-8/h5H,4,6-7H2,1-3H3/b8-5-
InChIKeyRRISCIXXFZIPLQ-YVMONPNESA-N
MW228.24 g/mol
LogP0.83
Rot. Bonds3

About ethyl (3Z)-3-(5,5-dimethyl-1,4-dioxan-2-ylidene)-2-oxopropanoate

ethyl (3Z)-3-(5,5-dimethyl-1,4-dioxan-2-ylidene)-2-oxopropanoate (PubChem CID 67235709) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is ethyl (3Z)-3-(5,5-dimethyl-1,4-dioxan-2-ylidene)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl (3Z)-3-(5,5-dimethyl-1,4-dioxan-2-ylidene)-2-oxopropanoate
PubChem CID67235709
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameethyl (3Z)-3-(5,5-dimethyl-1,4-dioxan-2-ylidene)-2-oxopropanoate
SMILESCCOC(=O)C(=O)/C=C1/COC(C)(C)CO1
InChIInChI=1S/C11H16O5/c1-4-14-10(13)9(12)5-8-6-16-11(2,3)7-15-8/h5H,4,6-7H2,1-3H3/b8-5-
InChIKeyRRISCIXXFZIPLQ-YVMONPNESA-N
XLogP0.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-(5,5-dimethyl-1,4-dioxan-2-ylidene)-2-oxopropanoate?
The IUPAC name of ethyl (3Z)-3-(5,5-dimethyl-1,4-dioxan-2-ylidene)-2-oxopropanoate (CID 67235709) is ethyl (3Z)-3-(5,5-dimethyl-1,4-dioxan-2-ylidene)-2-oxopropanoate.
What is the SMILES notation for ethyl (3Z)-3-(5,5-dimethyl-1,4-dioxan-2-ylidene)-2-oxopropanoate?
The canonical SMILES for ethyl (3Z)-3-(5,5-dimethyl-1,4-dioxan-2-ylidene)-2-oxopropanoate is CCOC(=O)C(=O)/C=C1/COC(C)(C)CO1.
What is the InChIKey of ethyl (3Z)-3-(5,5-dimethyl-1,4-dioxan-2-ylidene)-2-oxopropanoate?
The InChIKey is RRISCIXXFZIPLQ-YVMONPNESA-N. The full InChI is InChI=1S/C11H16O5/c1-4-14-10(13)9(12)5-8-6-16-11(2,3)7-15-8/h5H,4,6-7H2,1-3H3/b8-5-.
What are the key properties of ethyl (3Z)-3-(5,5-dimethyl-1,4-dioxan-2-ylidene)-2-oxopropanoate?
ethyl (3Z)-3-(5,5-dimethyl-1,4-dioxan-2-ylidene)-2-oxopropanoate has a molecular weight of 228.24 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-(5,5-dimethyl-1,4-dioxan-2-ylidene)-2-oxopropanoate is sourced from PubChem (CID 67235709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).