ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]but-2-ynoate

C10H12O5 — CID 46887409

IUPACethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]but-2-ynoate
SMILESCCOC(=O)C#CCO/C=C/C(=O)OC
InChIInChI=1S/C10H12O5/c1-3-15-10(12)5-4-7-14-8-6-9(11)13-2/h6,8H,3,7H2,1-2H3/b8-6+
InChIKeyRTBFZMUHSUMTDJ-SOFGYWHQSA-N
MW212.20 g/mol
LogP0.26
Rot. Bonds4

About ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]but-2-ynoate

ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]but-2-ynoate (PubChem CID 46887409) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]but-2-ynoate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]but-2-ynoate
PubChem CID46887409
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Nameethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]but-2-ynoate
SMILESCCOC(=O)C#CCO/C=C/C(=O)OC
InChIInChI=1S/C10H12O5/c1-3-15-10(12)5-4-7-14-8-6-9(11)13-2/h6,8H,3,7H2,1-2H3/b8-6+
InChIKeyRTBFZMUHSUMTDJ-SOFGYWHQSA-N
XLogP0.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-formyloxybut-2-ynoate
CID 134897600
methyl (E)-3-oct-2-ynoxyprop-2-enoate
CID 54752149
methyl (E)-3-prop-2-ynoxyprop-2-enoate
CID 10997111
ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate
CID 59918021
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate
CID 134993328
ethyl (4E)-5,9-dimethyldeca-4,8-dien-2-ynoate
CID 134918377
methyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate
CID 25214073
ethyl 5,5,5-trifluoropent-2-ynoate
CID 130116152
methyl (E)-3-methoxycarbonyloxyprop-2-enoate
CID 20657005

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]but-2-ynoate?
The IUPAC name of ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]but-2-ynoate (CID 46887409) is ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]but-2-ynoate.
What is the SMILES notation for ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]but-2-ynoate?
The canonical SMILES for ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]but-2-ynoate is CCOC(=O)C#CCO/C=C/C(=O)OC.
What is the InChIKey of ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]but-2-ynoate?
The InChIKey is RTBFZMUHSUMTDJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H12O5/c1-3-15-10(12)5-4-7-14-8-6-9(11)13-2/h6,8H,3,7H2,1-2H3/b8-6+.
What are the key properties of ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]but-2-ynoate?
ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]but-2-ynoate has a molecular weight of 212.20 g/mol, XLogP of 0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]but-2-ynoate is sourced from PubChem (CID 46887409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).