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

C11H18O4 — CID 121006347

IUPACethyl (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enoate
SMILESCCOC(=O)/C(C)=C/CC1(C)OCCO1
InChIInChI=1S/C11H18O4/c1-4-13-10(12)9(2)5-6-11(3)14-7-8-15-11/h5H,4,6-8H2,1-3H3/b9-5+
InChIKeyLUQJSBKJUAEEDP-WEVVVXLNSA-N
MW214.26 g/mol
LogP1.65
Rot. Bonds4

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

ethyl (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enoate (PubChem CID 121006347) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enoate
PubChem CID121006347
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enoate
SMILESCCOC(=O)/C(C)=C/CC1(C)OCCO1
InChIInChI=1S/C11H18O4/c1-4-13-10(12)9(2)5-6-11(3)14-7-8-15-11/h5H,4,6-8H2,1-3H3/b9-5+
InChIKeyLUQJSBKJUAEEDP-WEVVVXLNSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enoate (CID 121006347) is ethyl (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enoate is CCOC(=O)/C(C)=C/CC1(C)OCCO1.
What is the InChIKey of ethyl (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enoate?
The InChIKey is LUQJSBKJUAEEDP-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-13-10(12)9(2)5-6-11(3)14-7-8-15-11/h5H,4,6-8H2,1-3H3/b9-5+.
What are the key properties of ethyl (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enoate?
ethyl (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enoate is sourced from PubChem (CID 121006347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).