ethyl (2E)-2-(hydroxymethylidene)butanoate

C7H12O3 — CID 10057613

IUPACethyl (2E)-2-(hydroxymethylidene)butanoate
SMILESCCOC(=O)/C(=C/O)CC
InChIInChI=1S/C7H12O3/c1-3-6(5-8)7(9)10-4-2/h5,8H,3-4H2,1-2H3/b6-5+
InChIKeyBDGAVKLSRUWOTR-AATRIKPKSA-N
MW144.17 g/mol
LogP1.40
Rot. Bonds3

About ethyl (2E)-2-(hydroxymethylidene)butanoate

ethyl (2E)-2-(hydroxymethylidene)butanoate (PubChem CID 10057613) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is ethyl (2E)-2-(hydroxymethylidene)butanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(hydroxymethylidene)butanoate
PubChem CID10057613
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Nameethyl (2E)-2-(hydroxymethylidene)butanoate
SMILESCCOC(=O)/C(=C/O)CC
InChIInChI=1S/C7H12O3/c1-3-6(5-8)7(9)10-4-2/h5,8H,3-4H2,1-2H3/b6-5+
InChIKeyBDGAVKLSRUWOTR-AATRIKPKSA-N
XLogP1.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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 (2E)-2-(hydroxymethylidene)butanoate?
The IUPAC name of ethyl (2E)-2-(hydroxymethylidene)butanoate (CID 10057613) is ethyl (2E)-2-(hydroxymethylidene)butanoate.
What is the SMILES notation for ethyl (2E)-2-(hydroxymethylidene)butanoate?
The canonical SMILES for ethyl (2E)-2-(hydroxymethylidene)butanoate is CCOC(=O)/C(=C/O)CC.
What is the InChIKey of ethyl (2E)-2-(hydroxymethylidene)butanoate?
The InChIKey is BDGAVKLSRUWOTR-AATRIKPKSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-6(5-8)7(9)10-4-2/h5,8H,3-4H2,1-2H3/b6-5+.
What are the key properties of ethyl (2E)-2-(hydroxymethylidene)butanoate?
ethyl (2E)-2-(hydroxymethylidene)butanoate has a molecular weight of 144.17 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(hydroxymethylidene)butanoate is sourced from PubChem (CID 10057613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).