dibutan-2-yl (E)-but-2-enedioate

C12H20O4 — CID 5373436

IUPACdibutan-2-yl (E)-but-2-enedioate
SMILESCCC(C)OC(=O)/C=C/C(=O)OC(C)CC
InChIInChI=1S/C12H20O4/c1-5-9(3)15-11(13)7-8-12(14)16-10(4)6-2/h7-10H,5-6H2,1-4H3/b8-7+
InChIKeyMWJNGKOBSUBRNM-BQYQJAHWSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds6

About dibutan-2-yl (E)-but-2-enedioate

dibutan-2-yl (E)-but-2-enedioate (PubChem CID 5373436) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is dibutan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Namedibutan-2-yl (E)-but-2-enedioate
PubChem CID5373436
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namedibutan-2-yl (E)-but-2-enedioate
SMILESCCC(C)OC(=O)/C=C/C(=O)OC(C)CC
InChIInChI=1S/C12H20O4/c1-5-9(3)15-11(13)7-8-12(14)16-10(4)6-2/h7-10H,5-6H2,1-4H3/b8-7+
InChIKeyMWJNGKOBSUBRNM-BQYQJAHWSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl (E)-but-2-enedioate?
The IUPAC name of dibutan-2-yl (E)-but-2-enedioate (CID 5373436) is dibutan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for dibutan-2-yl (E)-but-2-enedioate?
The canonical SMILES for dibutan-2-yl (E)-but-2-enedioate is CCC(C)OC(=O)/C=C/C(=O)OC(C)CC.
What is the InChIKey of dibutan-2-yl (E)-but-2-enedioate?
The InChIKey is MWJNGKOBSUBRNM-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-9(3)15-11(13)7-8-12(14)16-10(4)6-2/h7-10H,5-6H2,1-4H3/b8-7+.
What are the key properties of dibutan-2-yl (E)-but-2-enedioate?
dibutan-2-yl (E)-but-2-enedioate has a molecular weight of 228.29 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 5373436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).