diethyl (E)-2-(cyclohexylmethyl)but-2-enedioate

C15H24O4 — CID 12644237

IUPACdiethyl (E)-2-(cyclohexylmethyl)but-2-enedioate
SMILESCCOC(=O)/C=C(\CC1CCCCC1)C(=O)OCC
InChIInChI=1S/C15H24O4/c1-3-18-14(16)11-13(15(17)19-4-2)10-12-8-6-5-7-9-12/h11-12H,3-10H2,1-2H3/b13-11+
InChIKeyFGIHLUXDWCPZCD-ACCUITESSA-N
MW268.35 g/mol
LogP3.01
Rot. Bonds6

About diethyl (E)-2-(cyclohexylmethyl)but-2-enedioate

diethyl (E)-2-(cyclohexylmethyl)but-2-enedioate (PubChem CID 12644237) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is diethyl (E)-2-(cyclohexylmethyl)but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-(cyclohexylmethyl)but-2-enedioate
PubChem CID12644237
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namediethyl (E)-2-(cyclohexylmethyl)but-2-enedioate
SMILESCCOC(=O)/C=C(\CC1CCCCC1)C(=O)OCC
InChIInChI=1S/C15H24O4/c1-3-18-14(16)11-13(15(17)19-4-2)10-12-8-6-5-7-9-12/h11-12H,3-10H2,1-2H3/b13-11+
InChIKeyFGIHLUXDWCPZCD-ACCUITESSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze diethyl (E)-2-(cyclohexylmethyl)but-2-enedioate 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 (E)-2-(cyclohexylmethyl)but-2-enedioate?
The IUPAC name of diethyl (E)-2-(cyclohexylmethyl)but-2-enedioate (CID 12644237) is diethyl (E)-2-(cyclohexylmethyl)but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-(cyclohexylmethyl)but-2-enedioate?
The canonical SMILES for diethyl (E)-2-(cyclohexylmethyl)but-2-enedioate is CCOC(=O)/C=C(\CC1CCCCC1)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-(cyclohexylmethyl)but-2-enedioate?
The InChIKey is FGIHLUXDWCPZCD-ACCUITESSA-N. The full InChI is InChI=1S/C15H24O4/c1-3-18-14(16)11-13(15(17)19-4-2)10-12-8-6-5-7-9-12/h11-12H,3-10H2,1-2H3/b13-11+.
What are the key properties of diethyl (E)-2-(cyclohexylmethyl)but-2-enedioate?
diethyl (E)-2-(cyclohexylmethyl)but-2-enedioate has a molecular weight of 268.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-(cyclohexylmethyl)but-2-enedioate is sourced from PubChem (CID 12644237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).