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

C10H14O4 — CID 176893262

IUPACethyl (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoate
SMILESC/C=C(/C(=O)OCC)C1=COC(C)O1
InChIInChI=1S/C10H14O4/c1-4-8(10(11)12-5-2)9-6-13-7(3)14-9/h4,6-7H,5H2,1-3H3/b8-4+
InChIKeyIFLVBFDMSZVNPK-XBXARRHUSA-N
MW198.22 g/mol
LogP1.73
Rot. Bonds3

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

ethyl (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoate (PubChem CID 176893262) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoate
PubChem CID176893262
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nameethyl (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoate
SMILESC/C=C(/C(=O)OCC)C1=COC(C)O1
InChIInChI=1S/C10H14O4/c1-4-8(10(11)12-5-2)9-6-13-7(3)14-9/h4,6-7H,5H2,1-3H3/b8-4+
InChIKeyIFLVBFDMSZVNPK-XBXARRHUSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.73
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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Related Compounds

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Aspergilsmin D
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(S)-Patulin Methyl Ether
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(Z)-methoxy-(4-methoxycarbonyl-6a-methylfuro[2,3-b]furan-5-ylidene)methanolate
CID 134851987
Mycoin propionate
CID 24838301
4-Ethoxy-4,6-dihydrouro[3,2-c]pyran-2-one
CID 169491757
Diethyl 2-ethoxy-6-oxopyran-3,5-dicarboxylate
CID 283480
Ethyl 2-methoxy-5-methyl-2,5-dihydrofuran-3-carboxylate
CID 68052538
3-(1-Butoxyethenyl)furan-2,5-dione
CID 139633624
diethyl (Z)-2-(1-methoxyethenyl)but-2-enedioate
CID 140027182
Ethyl 2-(1,3-dioxol-4-yl)prop-2-enoate
CID 140112608

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoate?
The IUPAC name of ethyl (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoate (CID 176893262) is ethyl (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoate is C/C=C(/C(=O)OCC)C1=COC(C)O1.
What is the InChIKey of ethyl (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoate?
The InChIKey is IFLVBFDMSZVNPK-XBXARRHUSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-8(10(11)12-5-2)9-6-13-7(3)14-9/h4,6-7H,5H2,1-3H3/b8-4+.
What are the key properties of ethyl (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoate?
ethyl (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoate has a molecular weight of 198.22 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(2-methyl-1,3-dioxol-4-yl)but-2-enoate is sourced from PubChem (CID 176893262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).