ethyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate

C12H16O5 — CID 13391498

IUPACethyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(=O)C(=C(O)CC)C(=O)C1
InChIInChI=1S/C12H16O5/c1-3-8(13)11-9(14)5-7(6-10(11)15)12(16)17-4-2/h7,13H,3-6H2,1-2H3/b11-8-
InChIKeyNULCWFWEJLOMLG-FLIBITNWSA-N
MW240.25 g/mol
LogP1.32
Rot. Bonds3

About ethyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate

ethyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate (PubChem CID 13391498) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is ethyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate
PubChem CID13391498
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Nameethyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(=O)C(=C(O)CC)C(=O)C1
InChIInChI=1S/C12H16O5/c1-3-8(13)11-9(14)5-7(6-10(11)15)12(16)17-4-2/h7,13H,3-6H2,1-2H3/b11-8-
InChIKeyNULCWFWEJLOMLG-FLIBITNWSA-N
XLogP1.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.32
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Trinexapac-ethyl
CID 92421
Prohexadione calcium
CID 12001831
Trinexapac
CID 14371531
Prohexadione-Calcium
CID 86384
Calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexanecarboxylate
CID 3437286
Calcium 4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate
CID 129651789
Calcium 4-carboxy-2,6-dioxo-1-propanoylcyclohexan-1-ide (1/1)
CID 131846437
3-Hydroxy-5-oxo-4-butyryl-cyclohex-3-ene-1-carboxylic acid ethyl ester
CID 13391525
Calcium 3-hydroxy-5-oxo-4-propionyl-cyclohex-3-ene-1-carboxylate
CID 129662251
4-(Cyclopropyl-a-hydroxymethylene)-3,5-dioxocyclohexanecarboxylic acid ethylester
CID 129829648
3-Hydroxy-5-oxo-4-propionylcyclohex-3-enecarboxylic acid
CID 86385
Trinexapac-ethyl, TMS derivative
CID 91696787

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate (CID 13391498) is ethyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate is CCOC(=O)C1CC(=O)C(=C(O)CC)C(=O)C1.
What is the InChIKey of ethyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate?
The InChIKey is NULCWFWEJLOMLG-FLIBITNWSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-8(13)11-9(14)5-7(6-10(11)15)12(16)17-4-2/h7,13H,3-6H2,1-2H3/b11-8-.
What are the key properties of ethyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate?
ethyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-hydroxypropylidene)-3,5-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 13391498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).