2-acetyl-4-but-1-en-2-yloxyhex-3-enoic acid

C12H18O4 — CID 57244090

IUPAC2-acetyl-4-but-1-en-2-yloxyhex-3-enoic acid
SMILESC=C(CC)OC(=CC(C(C)=O)C(=O)O)CC
InChIInChI=1S/C12H18O4/c1-5-8(3)16-10(6-2)7-11(9(4)13)12(14)15/h7,11H,3,5-6H2,1-2,4H3,(H,14,15)
InChIKeyFRFUWIUQBNPEIC-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.51
Rot. Bonds7

About 2-acetyl-4-but-1-en-2-yloxyhex-3-enoic acid

2-acetyl-4-but-1-en-2-yloxyhex-3-enoic acid (PubChem CID 57244090) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-acetyl-4-but-1-en-2-yloxyhex-3-enoic acid.

Molecular Properties

Compound Name2-acetyl-4-but-1-en-2-yloxyhex-3-enoic acid
PubChem CID57244090
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-acetyl-4-but-1-en-2-yloxyhex-3-enoic acid
SMILESC=C(CC)OC(=CC(C(C)=O)C(=O)O)CC
InChIInChI=1S/C12H18O4/c1-5-8(3)16-10(6-2)7-11(9(4)13)12(14)15/h7,11H,3,5-6H2,1-2,4H3,(H,14,15)
InChIKeyFRFUWIUQBNPEIC-UHFFFAOYSA-N
XLogP2.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-but-1-en-2-yloxyhex-3-enoic acid?
The IUPAC name of 2-acetyl-4-but-1-en-2-yloxyhex-3-enoic acid (CID 57244090) is 2-acetyl-4-but-1-en-2-yloxyhex-3-enoic acid.
What is the SMILES notation for 2-acetyl-4-but-1-en-2-yloxyhex-3-enoic acid?
The canonical SMILES for 2-acetyl-4-but-1-en-2-yloxyhex-3-enoic acid is C=C(CC)OC(=CC(C(C)=O)C(=O)O)CC.
What is the InChIKey of 2-acetyl-4-but-1-en-2-yloxyhex-3-enoic acid?
The InChIKey is FRFUWIUQBNPEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-8(3)16-10(6-2)7-11(9(4)13)12(14)15/h7,11H,3,5-6H2,1-2,4H3,(H,14,15).
What are the key properties of 2-acetyl-4-but-1-en-2-yloxyhex-3-enoic acid?
2-acetyl-4-but-1-en-2-yloxyhex-3-enoic acid has a molecular weight of 226.27 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-but-1-en-2-yloxyhex-3-enoic acid is sourced from PubChem (CID 57244090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).