ethyl (E)-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxobut-2-enoate

C10H14O5 — CID 10976813

IUPACethyl (E)-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C(\C=O)C1(C)OCCO1
InChIInChI=1S/C10H14O5/c1-3-13-9(12)6-8(7-11)10(2)14-4-5-15-10/h6-7H,3-5H2,1-2H3/b8-6+
InChIKeyDLKSIGZDVNOSOH-SOFGYWHQSA-N
MW214.22 g/mol
LogP0.44
Rot. Bonds4

About ethyl (E)-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxobut-2-enoate

ethyl (E)-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxobut-2-enoate (PubChem CID 10976813) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is ethyl (E)-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxobut-2-enoate
PubChem CID10976813
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Nameethyl (E)-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C(\C=O)C1(C)OCCO1
InChIInChI=1S/C10H14O5/c1-3-13-9(12)6-8(7-11)10(2)14-4-5-15-10/h6-7H,3-5H2,1-2H3/b8-6+
InChIKeyDLKSIGZDVNOSOH-SOFGYWHQSA-N
XLogP0.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Repbgwqgpxxiej-fnorwqnlsa-
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(E)-3-(2-methyl-1,3-dioxolan-2-yl)but-2-enal
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ethyl (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enoate
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Methyl (z)-3-[(4s,5s)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
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Methyl (e)-3-[(4s,5s)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
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methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate
CID 10856492
dimethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]propanedioate
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(R,E)-ethyl 3-(2,2-diMethyl-1,3-dioxolan-4-yl)-2-Methylacrylate
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Ethyl (2E,4S)-4,5-Isopropylidenedioxy-2-methylpent-2-enoate
CID 14530483
2-(2,2-Dimethyl-[1,3]dioxolan-4-ylmethylene)-malonic acid dimethyl ester
CID 15061280

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxobut-2-enoate (CID 10976813) is ethyl (E)-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxobut-2-enoate is CCOC(=O)/C=C(\C=O)C1(C)OCCO1.
What is the InChIKey of ethyl (E)-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxobut-2-enoate?
The InChIKey is DLKSIGZDVNOSOH-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H14O5/c1-3-13-9(12)6-8(7-11)10(2)14-4-5-15-10/h6-7H,3-5H2,1-2H3/b8-6+.
What are the key properties of ethyl (E)-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxobut-2-enoate?
ethyl (E)-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxobut-2-enoate has a molecular weight of 214.22 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxobut-2-enoate is sourced from PubChem (CID 10976813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).