ethyl (2Z)-4-formyloxy-2-(furan-2-ylmethylidene)butanoate

C12H14O5 — CID 87438897

IUPACethyl (2Z)-4-formyloxy-2-(furan-2-ylmethylidene)butanoate
SMILESCCOC(=O)/C(=C\c1ccco1)CCOC=O
InChIInChI=1S/C12H14O5/c1-2-16-12(14)10(5-7-15-9-13)8-11-4-3-6-17-11/h3-4,6,8-9H,2,5,7H2,1H3/b10-8-
InChIKeyVOECVCFAPGUOOO-NTMALXAHSA-N
MW238.24 g/mol
LogP1.79
Rot. Bonds7

About ethyl (2Z)-4-formyloxy-2-(furan-2-ylmethylidene)butanoate

ethyl (2Z)-4-formyloxy-2-(furan-2-ylmethylidene)butanoate (PubChem CID 87438897) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is ethyl (2Z)-4-formyloxy-2-(furan-2-ylmethylidene)butanoate.

Molecular Properties

Compound Nameethyl (2Z)-4-formyloxy-2-(furan-2-ylmethylidene)butanoate
PubChem CID87438897
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Nameethyl (2Z)-4-formyloxy-2-(furan-2-ylmethylidene)butanoate
SMILESCCOC(=O)/C(=C\c1ccco1)CCOC=O
InChIInChI=1S/C12H14O5/c1-2-16-12(14)10(5-7-15-9-13)8-11-4-3-6-17-11/h3-4,6,8-9H,2,5,7H2,1H3/b10-8-
InChIKeyVOECVCFAPGUOOO-NTMALXAHSA-N
XLogP1.79
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-4-formyloxy-2-(furan-2-ylmethylidene)butanoate?
The IUPAC name of ethyl (2Z)-4-formyloxy-2-(furan-2-ylmethylidene)butanoate (CID 87438897) is ethyl (2Z)-4-formyloxy-2-(furan-2-ylmethylidene)butanoate.
What is the SMILES notation for ethyl (2Z)-4-formyloxy-2-(furan-2-ylmethylidene)butanoate?
The canonical SMILES for ethyl (2Z)-4-formyloxy-2-(furan-2-ylmethylidene)butanoate is CCOC(=O)/C(=C\c1ccco1)CCOC=O.
What is the InChIKey of ethyl (2Z)-4-formyloxy-2-(furan-2-ylmethylidene)butanoate?
The InChIKey is VOECVCFAPGUOOO-NTMALXAHSA-N. The full InChI is InChI=1S/C12H14O5/c1-2-16-12(14)10(5-7-15-9-13)8-11-4-3-6-17-11/h3-4,6,8-9H,2,5,7H2,1H3/b10-8-.
What are the key properties of ethyl (2Z)-4-formyloxy-2-(furan-2-ylmethylidene)butanoate?
ethyl (2Z)-4-formyloxy-2-(furan-2-ylmethylidene)butanoate has a molecular weight of 238.24 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-4-formyloxy-2-(furan-2-ylmethylidene)butanoate is sourced from PubChem (CID 87438897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).