(E)-2-butylbut-2-enedioic acid

C8H12O4 — CID 5355091

IUPAC(E)-2-butylbut-2-enedioic acid
SMILESCCCC/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C8H12O4/c1-2-3-4-6(8(11)12)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/b6-5+
InChIKeyJWPVCFSBPUPIQA-AATRIKPKSA-N
MW172.18 g/mol
LogP1.27
Rot. Bonds5

About (E)-2-butylbut-2-enedioic acid

(E)-2-butylbut-2-enedioic acid (PubChem CID 5355091) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (E)-2-butylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-butylbut-2-enedioic acid
PubChem CID5355091
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(E)-2-butylbut-2-enedioic acid
SMILESCCCC/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C8H12O4/c1-2-3-4-6(8(11)12)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/b6-5+
InChIKeyJWPVCFSBPUPIQA-AATRIKPKSA-N
XLogP1.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E)-2-butylbut-2-enedioic acid?
The IUPAC name of (E)-2-butylbut-2-enedioic acid (CID 5355091) is (E)-2-butylbut-2-enedioic acid.
What is the SMILES notation for (E)-2-butylbut-2-enedioic acid?
The canonical SMILES for (E)-2-butylbut-2-enedioic acid is CCCC/C(=C\C(=O)O)C(=O)O.
What is the InChIKey of (E)-2-butylbut-2-enedioic acid?
The InChIKey is JWPVCFSBPUPIQA-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-3-4-6(8(11)12)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/b6-5+.
What are the key properties of (E)-2-butylbut-2-enedioic acid?
(E)-2-butylbut-2-enedioic acid has a molecular weight of 172.18 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-butylbut-2-enedioic acid is sourced from PubChem (CID 5355091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).