dibutyl but-2-enedioate

C12H20O4 — CID 7774

IUPACdibutyl but-2-enedioate
SMILESCCCCOC(=O)C=CC(=O)OCCCC
InChIInChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3
InChIKeyJBSLOWBPDRZSMB-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds8

About dibutyl but-2-enedioate

dibutyl but-2-enedioate (PubChem CID 7774) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is dibutyl but-2-enedioate.

Molecular Properties

Compound Namedibutyl but-2-enedioate
PubChem CID7774
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namedibutyl but-2-enedioate
SMILESCCCCOC(=O)C=CC(=O)OCCCC
InChIInChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3
InChIKeyJBSLOWBPDRZSMB-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.23
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'}

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Related Compounds

Dimethyl Fumarate
CID 637568
Dimethyl maleate
CID 5271565
Diethyl fumarate
CID 638144
Diethyl Maleate
CID 5271566
Dibutyl maleate
CID 5271569
Dibutyl fumarate
CID 5271570
Monoethyl fumarate
CID 5358902
Ethyl sorbate
CID 1550470
Monoethyl maleate
CID 5354457
2-Butenoic acid, ethyl ester
CID 12191
Allyl sorbate
CID 6435833
Diallyl maleate
CID 5354266

Frequently Asked Questions

What is the IUPAC name of dibutyl but-2-enedioate?
The IUPAC name of dibutyl but-2-enedioate (CID 7774) is dibutyl but-2-enedioate.
What is the SMILES notation for dibutyl but-2-enedioate?
The canonical SMILES for dibutyl but-2-enedioate is CCCCOC(=O)C=CC(=O)OCCCC.
What is the InChIKey of dibutyl but-2-enedioate?
The InChIKey is JBSLOWBPDRZSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3.
What are the key properties of dibutyl but-2-enedioate?
dibutyl but-2-enedioate has a molecular weight of 228.29 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl but-2-enedioate is sourced from PubChem (CID 7774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).