ethyl 4-formyloxybut-2-ynoate

C7H8O4 — CID 134897600

IUPACethyl 4-formyloxybut-2-ynoate
SMILESCCOC(=O)C#CCOC=O
InChIInChI=1S/C7H8O4/c1-2-11-7(9)4-3-5-10-6-8/h6H,2,5H2,1H3
InChIKeyVVBKPCBFXJAGJA-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.27
Rot. Bonds3

About ethyl 4-formyloxybut-2-ynoate

ethyl 4-formyloxybut-2-ynoate (PubChem CID 134897600) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is ethyl 4-formyloxybut-2-ynoate.

Molecular Properties

Compound Nameethyl 4-formyloxybut-2-ynoate
PubChem CID134897600
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Nameethyl 4-formyloxybut-2-ynoate
SMILESCCOC(=O)C#CCOC=O
InChIInChI=1S/C7H8O4/c1-2-11-7(9)4-3-5-10-6-8/h6H,2,5H2,1H3
InChIKeyVVBKPCBFXJAGJA-UHFFFAOYSA-N
XLogP-0.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-formyloxybut-2-ynoate?
The IUPAC name of ethyl 4-formyloxybut-2-ynoate (CID 134897600) is ethyl 4-formyloxybut-2-ynoate.
What is the SMILES notation for ethyl 4-formyloxybut-2-ynoate?
The canonical SMILES for ethyl 4-formyloxybut-2-ynoate is CCOC(=O)C#CCOC=O.
What is the InChIKey of ethyl 4-formyloxybut-2-ynoate?
The InChIKey is VVBKPCBFXJAGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-2-11-7(9)4-3-5-10-6-8/h6H,2,5H2,1H3.
What are the key properties of ethyl 4-formyloxybut-2-ynoate?
ethyl 4-formyloxybut-2-ynoate has a molecular weight of 156.14 g/mol, XLogP of -0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-formyloxybut-2-ynoate is sourced from PubChem (CID 134897600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).