2-butyl-3-oxooct-4-enoic acid

C12H20O3 — CID 90858413

IUPAC2-butyl-3-oxooct-4-enoic acid
SMILESCCCC=CC(=O)C(CCCC)C(=O)O
InChIInChI=1S/C12H20O3/c1-3-5-7-9-11(13)10(12(14)15)8-6-4-2/h7,9-10H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyFJQGUHREVLDWLF-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.80
Rot. Bonds8

About 2-butyl-3-oxooct-4-enoic acid

2-butyl-3-oxooct-4-enoic acid (PubChem CID 90858413) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-butyl-3-oxooct-4-enoic acid.

Molecular Properties

Compound Name2-butyl-3-oxooct-4-enoic acid
PubChem CID90858413
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-butyl-3-oxooct-4-enoic acid
SMILESCCCC=CC(=O)C(CCCC)C(=O)O
InChIInChI=1S/C12H20O3/c1-3-5-7-9-11(13)10(12(14)15)8-6-4-2/h7,9-10H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyFJQGUHREVLDWLF-UHFFFAOYSA-N
XLogP2.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-oxooct-4-enoic acid?
The IUPAC name of 2-butyl-3-oxooct-4-enoic acid (CID 90858413) is 2-butyl-3-oxooct-4-enoic acid.
What is the SMILES notation for 2-butyl-3-oxooct-4-enoic acid?
The canonical SMILES for 2-butyl-3-oxooct-4-enoic acid is CCCC=CC(=O)C(CCCC)C(=O)O.
What is the InChIKey of 2-butyl-3-oxooct-4-enoic acid?
The InChIKey is FJQGUHREVLDWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-5-7-9-11(13)10(12(14)15)8-6-4-2/h7,9-10H,3-6,8H2,1-2H3,(H,14,15).
What are the key properties of 2-butyl-3-oxooct-4-enoic acid?
2-butyl-3-oxooct-4-enoic acid has a molecular weight of 212.29 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-oxooct-4-enoic acid is sourced from PubChem (CID 90858413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).