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

C8H10O4-2 — CID 23198248

IUPAC2-[(E)-but-1-enyl]butanedioate
SMILESCC/C=C/C(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C8H12O4/c1-2-3-4-6(8(11)12)5-7(9)10/h3-4,6H,2,5H2,1H3,(H,9,10)(H,11,12)/p-2/b4-3+
InChIKeyFGDWASZPMIGAFI-ONEGZZNKSA-L
MW170.16 g/mol
LogP-1.54
Rot. Bonds5

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

2-[(E)-but-1-enyl]butanedioate (PubChem CID 23198248) has the molecular formula C8H10O4-2 and a molecular weight of 170.16 g/mol. Its IUPAC name is 2-[(E)-but-1-enyl]butanedioate.

Molecular Properties

Compound Name2-[(E)-but-1-enyl]butanedioate
PubChem CID23198248
Molecular FormulaC8H10O4-2
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name2-[(E)-but-1-enyl]butanedioate
SMILESCC/C=C/C(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C8H12O4/c1-2-3-4-6(8(11)12)5-7(9)10/h3-4,6H,2,5H2,1H3,(H,9,10)(H,11,12)/p-2/b4-3+
InChIKeyFGDWASZPMIGAFI-ONEGZZNKSA-L
XLogP-1.54
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-1.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-1-enyl]butanedioate?
The IUPAC name of 2-[(E)-but-1-enyl]butanedioate (CID 23198248) is 2-[(E)-but-1-enyl]butanedioate.
What is the SMILES notation for 2-[(E)-but-1-enyl]butanedioate?
The canonical SMILES for 2-[(E)-but-1-enyl]butanedioate is CC/C=C/C(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-[(E)-but-1-enyl]butanedioate?
The InChIKey is FGDWASZPMIGAFI-ONEGZZNKSA-L. The full InChI is InChI=1S/C8H12O4/c1-2-3-4-6(8(11)12)5-7(9)10/h3-4,6H,2,5H2,1H3,(H,9,10)(H,11,12)/p-2/b4-3+.
What are the key properties of 2-[(E)-but-1-enyl]butanedioate?
2-[(E)-but-1-enyl]butanedioate has a molecular weight of 170.16 g/mol, XLogP of -1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-1-enyl]butanedioate is sourced from PubChem (CID 23198248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).