diethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate

C16H26O4 — CID 90311138

IUPACdiethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(C)C1CCCCC1C
InChIInChI=1S/C16H26O4/c1-5-19-15(17)14(16(18)20-6-2)12(4)13-10-8-7-9-11(13)3/h11,13H,5-10H2,1-4H3
InChIKeyOWBZUFSVDMPOKG-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.26
Rot. Bonds5

About diethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate

diethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate (PubChem CID 90311138) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is diethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate
PubChem CID90311138
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namediethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(C)C1CCCCC1C
InChIInChI=1S/C16H26O4/c1-5-19-15(17)14(16(18)20-6-2)12(4)13-10-8-7-9-11(13)3/h11,13H,5-10H2,1-4H3
InChIKeyOWBZUFSVDMPOKG-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate 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 diethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate?
The IUPAC name of diethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate (CID 90311138) is diethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate?
The canonical SMILES for diethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(C)C1CCCCC1C.
What is the InChIKey of diethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate?
The InChIKey is OWBZUFSVDMPOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-19-15(17)14(16(18)20-6-2)12(4)13-10-8-7-9-11(13)3/h11,13H,5-10H2,1-4H3.
What are the key properties of diethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate?
diethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate is sourced from PubChem (CID 90311138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).