dioctyl (E)-but-2-enedioate

C20H36O4 — CID 5462693

IUPACdioctyl (E)-but-2-enedioate
SMILESCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCC
InChIInChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3/b16-15+
InChIKeyTVWTZAGVNBPXHU-FOCLMDBBSA-N
MW340.50 g/mol
LogP5.35
Rot. Bonds16

About dioctyl (E)-but-2-enedioate

dioctyl (E)-but-2-enedioate (PubChem CID 5462693) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is dioctyl (E)-but-2-enedioate.

Molecular Properties

Compound Namedioctyl (E)-but-2-enedioate
PubChem CID5462693
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namedioctyl (E)-but-2-enedioate
SMILESCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCC
InChIInChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3/b16-15+
InChIKeyTVWTZAGVNBPXHU-FOCLMDBBSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dioctyl (E)-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 dioctyl (E)-but-2-enedioate?
The IUPAC name of dioctyl (E)-but-2-enedioate (CID 5462693) is dioctyl (E)-but-2-enedioate.
What is the SMILES notation for dioctyl (E)-but-2-enedioate?
The canonical SMILES for dioctyl (E)-but-2-enedioate is CCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl (E)-but-2-enedioate?
The InChIKey is TVWTZAGVNBPXHU-FOCLMDBBSA-N. The full InChI is InChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3/b16-15+.
What are the key properties of dioctyl (E)-but-2-enedioate?
dioctyl (E)-but-2-enedioate has a molecular weight of 340.50 g/mol, XLogP of 5.35, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl (E)-but-2-enedioate is sourced from PubChem (CID 5462693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).