diethyl (3Z)-3-(hydroxymethylidene)-4-oxoheptanedioate

C12H18O6 — CID 134987737

IUPACdiethyl (3Z)-3-(hydroxymethylidene)-4-oxoheptanedioate
SMILESCCOC(=O)CCC(=O)/C(=C\O)CC(=O)OCC
InChIInChI=1S/C12H18O6/c1-3-17-11(15)6-5-10(14)9(8-13)7-12(16)18-4-2/h8,13H,3-7H2,1-2H3/b9-8-
InChIKeyRKWZNOIOTILHNQ-HJWRWDBZSA-N
MW258.27 g/mol
LogP1.29
Rot. Bonds8

About diethyl (3Z)-3-(hydroxymethylidene)-4-oxoheptanedioate

diethyl (3Z)-3-(hydroxymethylidene)-4-oxoheptanedioate (PubChem CID 134987737) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is diethyl (3Z)-3-(hydroxymethylidene)-4-oxoheptanedioate.

Molecular Properties

Compound Namediethyl (3Z)-3-(hydroxymethylidene)-4-oxoheptanedioate
PubChem CID134987737
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namediethyl (3Z)-3-(hydroxymethylidene)-4-oxoheptanedioate
SMILESCCOC(=O)CCC(=O)/C(=C\O)CC(=O)OCC
InChIInChI=1S/C12H18O6/c1-3-17-11(15)6-5-10(14)9(8-13)7-12(16)18-4-2/h8,13H,3-7H2,1-2H3/b9-8-
InChIKeyRKWZNOIOTILHNQ-HJWRWDBZSA-N
XLogP1.29
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze diethyl (3Z)-3-(hydroxymethylidene)-4-oxoheptanedioate 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

diethyl (2Z)-2-(hydroxymethylidene)butanedioate
CID 6003327
potassium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-1-en-1-olate
CID 155928082
4-O-ethyl 1-O-methyl butanedioate
CID 522068
diethyl hexanedioate
CID 160747628
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
ethyl 3-hydroxypropanoate
CID 160663371
diethyl icosanedioate
CID 5058538
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
dichloromethane;ethyl 3-hydroxypropanoate
CID 22030839
ethyl butanoate;formic acid
CID 160963123
diethyl 4-ethylideneheptanedioate
CID 52912519

Frequently Asked Questions

What is the IUPAC name of diethyl (3Z)-3-(hydroxymethylidene)-4-oxoheptanedioate?
The IUPAC name of diethyl (3Z)-3-(hydroxymethylidene)-4-oxoheptanedioate (CID 134987737) is diethyl (3Z)-3-(hydroxymethylidene)-4-oxoheptanedioate.
What is the SMILES notation for diethyl (3Z)-3-(hydroxymethylidene)-4-oxoheptanedioate?
The canonical SMILES for diethyl (3Z)-3-(hydroxymethylidene)-4-oxoheptanedioate is CCOC(=O)CCC(=O)/C(=C\O)CC(=O)OCC.
What is the InChIKey of diethyl (3Z)-3-(hydroxymethylidene)-4-oxoheptanedioate?
The InChIKey is RKWZNOIOTILHNQ-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H18O6/c1-3-17-11(15)6-5-10(14)9(8-13)7-12(16)18-4-2/h8,13H,3-7H2,1-2H3/b9-8-.
What are the key properties of diethyl (3Z)-3-(hydroxymethylidene)-4-oxoheptanedioate?
diethyl (3Z)-3-(hydroxymethylidene)-4-oxoheptanedioate has a molecular weight of 258.27 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3Z)-3-(hydroxymethylidene)-4-oxoheptanedioate is sourced from PubChem (CID 134987737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).