dibutyl 2-[(E)-but-1-enyl]butanedioate

C16H28O4 — CID 18980851

IUPACdibutyl 2-[(E)-but-1-enyl]butanedioate
SMILESCC/C=C/C(CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C16H28O4/c1-4-7-10-14(16(18)20-12-9-6-3)13-15(17)19-11-8-5-2/h7,10,14H,4-6,8-9,11-13H2,1-3H3/b10-7+
InChIKeyRJISVLWAKAWJKV-JXMROGBWSA-N
MW284.40 g/mol
LogP3.65
Rot. Bonds11

About dibutyl 2-[(E)-but-1-enyl]butanedioate

dibutyl 2-[(E)-but-1-enyl]butanedioate (PubChem CID 18980851) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is dibutyl 2-[(E)-but-1-enyl]butanedioate.

Molecular Properties

Compound Namedibutyl 2-[(E)-but-1-enyl]butanedioate
PubChem CID18980851
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namedibutyl 2-[(E)-but-1-enyl]butanedioate
SMILESCC/C=C/C(CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C16H28O4/c1-4-7-10-14(16(18)20-12-9-6-3)13-15(17)19-11-8-5-2/h7,10,14H,4-6,8-9,11-13H2,1-3H3/b10-7+
InChIKeyRJISVLWAKAWJKV-JXMROGBWSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dibutyl 2-[(E)-but-1-enyl]butanedioate 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 dibutyl 2-[(E)-but-1-enyl]butanedioate?
The IUPAC name of dibutyl 2-[(E)-but-1-enyl]butanedioate (CID 18980851) is dibutyl 2-[(E)-but-1-enyl]butanedioate.
What is the SMILES notation for dibutyl 2-[(E)-but-1-enyl]butanedioate?
The canonical SMILES for dibutyl 2-[(E)-but-1-enyl]butanedioate is CC/C=C/C(CC(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-[(E)-but-1-enyl]butanedioate?
The InChIKey is RJISVLWAKAWJKV-JXMROGBWSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-7-10-14(16(18)20-12-9-6-3)13-15(17)19-11-8-5-2/h7,10,14H,4-6,8-9,11-13H2,1-3H3/b10-7+.
What are the key properties of dibutyl 2-[(E)-but-1-enyl]butanedioate?
dibutyl 2-[(E)-but-1-enyl]butanedioate has a molecular weight of 284.40 g/mol, XLogP of 3.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-[(E)-but-1-enyl]butanedioate is sourced from PubChem (CID 18980851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).