ethyl (2E)-2-hydroxy-2-(2-oxooxan-3-ylidene)acetate

C9H12O5 — CID 122411642

IUPACethyl (2E)-2-hydroxy-2-(2-oxooxan-3-ylidene)acetate
SMILESCCOC(=O)/C(O)=C1/CCCOC1=O
InChIInChI=1S/C9H12O5/c1-2-13-9(12)7(10)6-4-3-5-14-8(6)11/h10H,2-5H2,1H3/b7-6+
InChIKeyQXLVJJUNRSQXID-VOTSOKGWSA-N
MW200.19 g/mol
LogP0.70
Rot. Bonds2

About ethyl (2E)-2-hydroxy-2-(2-oxooxan-3-ylidene)acetate

ethyl (2E)-2-hydroxy-2-(2-oxooxan-3-ylidene)acetate (PubChem CID 122411642) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is ethyl (2E)-2-hydroxy-2-(2-oxooxan-3-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-hydroxy-2-(2-oxooxan-3-ylidene)acetate
PubChem CID122411642
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Nameethyl (2E)-2-hydroxy-2-(2-oxooxan-3-ylidene)acetate
SMILESCCOC(=O)/C(O)=C1/CCCOC1=O
InChIInChI=1S/C9H12O5/c1-2-13-9(12)7(10)6-4-3-5-14-8(6)11/h10H,2-5H2,1H3/b7-6+
InChIKeyQXLVJJUNRSQXID-VOTSOKGWSA-N
XLogP0.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2-hydroxy-2-(2-oxooxan-3-ylidene)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-hydroxy-2-(2-oxooxan-3-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-hydroxy-2-(2-oxooxan-3-ylidene)acetate (CID 122411642) is ethyl (2E)-2-hydroxy-2-(2-oxooxan-3-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-hydroxy-2-(2-oxooxan-3-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-hydroxy-2-(2-oxooxan-3-ylidene)acetate is CCOC(=O)/C(O)=C1/CCCOC1=O.
What is the InChIKey of ethyl (2E)-2-hydroxy-2-(2-oxooxan-3-ylidene)acetate?
The InChIKey is QXLVJJUNRSQXID-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H12O5/c1-2-13-9(12)7(10)6-4-3-5-14-8(6)11/h10H,2-5H2,1H3/b7-6+.
What are the key properties of ethyl (2E)-2-hydroxy-2-(2-oxooxan-3-ylidene)acetate?
ethyl (2E)-2-hydroxy-2-(2-oxooxan-3-ylidene)acetate has a molecular weight of 200.19 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-hydroxy-2-(2-oxooxan-3-ylidene)acetate is sourced from PubChem (CID 122411642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).