2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene

C13H20O4 — CID 173437307

IUPAC2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene
SMILESC=CC(=C)C.CCC(C(=O)O)=C(CC)C(=O)O
InChIInChI=1S/C8H12O4.C5H8/c1-3-5(7(9)10)6(4-2)8(11)12;1-4-5(2)3/h3-4H2,1-2H3,(H,9,10)(H,11,12);4H,1-2H2,3H3
InChIKeyWDYAROWBBXJVFH-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.02
Rot. Bonds5

About 2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene

2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene (PubChem CID 173437307) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene.

Molecular Properties

Compound Name2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene
PubChem CID173437307
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene
SMILESC=CC(=C)C.CCC(C(=O)O)=C(CC)C(=O)O
InChIInChI=1S/C8H12O4.C5H8/c1-3-5(7(9)10)6(4-2)8(11)12;1-4-5(2)3/h3-4H2,1-2H3,(H,9,10)(H,11,12);4H,1-2H2,3H3
InChIKeyWDYAROWBBXJVFH-UHFFFAOYSA-N
XLogP3.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 162329319
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CID 135378820
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CID 88612694
butan-2-one;2-methylprop-2-enoic acid
CID 18674562
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CID 18702482
2-methylbuta-1,3-diene;octanoic acid
CID 87329143
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CID 87864709

Frequently Asked Questions

What is the IUPAC name of 2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene?
The IUPAC name of 2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene (CID 173437307) is 2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene.
What is the SMILES notation for 2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene?
The canonical SMILES for 2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene is C=CC(=C)C.CCC(C(=O)O)=C(CC)C(=O)O.
What is the InChIKey of 2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene?
The InChIKey is WDYAROWBBXJVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C5H8/c1-3-5(7(9)10)6(4-2)8(11)12;1-4-5(2)3/h3-4H2,1-2H3,(H,9,10)(H,11,12);4H,1-2H2,3H3.
What are the key properties of 2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene?
2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene has a molecular weight of 240.30 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene is sourced from PubChem (CID 173437307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).