2-[(E)-but-1-enyl]butanedioic acid

C8H12O4 — CID 14325578

IUPAC2-[(E)-but-1-enyl]butanedioic acid
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)/b4-3+
InChIKeyFGDWASZPMIGAFI-ONEGZZNKSA-N
MW172.18 g/mol
LogP1.13
Rot. Bonds5

About 2-[(E)-but-1-enyl]butanedioic acid

2-[(E)-but-1-enyl]butanedioic acid (PubChem CID 14325578) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-[(E)-but-1-enyl]butanedioic acid.

Molecular Properties

Compound Name2-[(E)-but-1-enyl]butanedioic acid
PubChem CID14325578
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-[(E)-but-1-enyl]butanedioic acid
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)/b4-3+
InChIKeyFGDWASZPMIGAFI-ONEGZZNKSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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]butanedioic acid?
The IUPAC name of 2-[(E)-but-1-enyl]butanedioic acid (CID 14325578) is 2-[(E)-but-1-enyl]butanedioic acid.
What is the SMILES notation for 2-[(E)-but-1-enyl]butanedioic acid?
The canonical SMILES for 2-[(E)-but-1-enyl]butanedioic acid is CC/C=C/C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(E)-but-1-enyl]butanedioic acid?
The InChIKey is FGDWASZPMIGAFI-ONEGZZNKSA-N. 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)/b4-3+.
What are the key properties of 2-[(E)-but-1-enyl]butanedioic acid?
2-[(E)-but-1-enyl]butanedioic acid has a molecular weight of 172.18 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-1-enyl]butanedioic acid is sourced from PubChem (CID 14325578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).