diethyl 2-(1-hydroxyethylidene)propanedioate

C9H14O5 — CID 54686214

IUPACdiethyl 2-(1-hydroxyethylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(C)O
InChIInChI=1S/C9H14O5/c1-4-13-8(11)7(6(3)10)9(12)14-5-2/h10H,4-5H2,1-3H3
InChIKeyQEPNXJHFURABRW-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.94
Rot. Bonds4

About diethyl 2-(1-hydroxyethylidene)propanedioate

diethyl 2-(1-hydroxyethylidene)propanedioate (PubChem CID 54686214) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is diethyl 2-(1-hydroxyethylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-hydroxyethylidene)propanedioate
PubChem CID54686214
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namediethyl 2-(1-hydroxyethylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(C)O
InChIInChI=1S/C9H14O5/c1-4-13-8(11)7(6(3)10)9(12)14-5-2/h10H,4-5H2,1-3H3
InChIKeyQEPNXJHFURABRW-UHFFFAOYSA-N
XLogP0.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-hydroxyethylidene)propanedioate?
The IUPAC name of diethyl 2-(1-hydroxyethylidene)propanedioate (CID 54686214) is diethyl 2-(1-hydroxyethylidene)propanedioate.
What is the SMILES notation for diethyl 2-(1-hydroxyethylidene)propanedioate?
The canonical SMILES for diethyl 2-(1-hydroxyethylidene)propanedioate is CCOC(=O)C(C(=O)OCC)=C(C)O.
What is the InChIKey of diethyl 2-(1-hydroxyethylidene)propanedioate?
The InChIKey is QEPNXJHFURABRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-13-8(11)7(6(3)10)9(12)14-5-2/h10H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(1-hydroxyethylidene)propanedioate?
diethyl 2-(1-hydroxyethylidene)propanedioate has a molecular weight of 202.21 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-hydroxyethylidene)propanedioate is sourced from PubChem (CID 54686214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).