2-cyclooct-2-yn-1-ylbutanoic acid

C12H18O2 — CID 141424698

IUPAC2-cyclooct-2-yn-1-ylbutanoic acid
SMILESCCC(C(=O)O)C1C#CCCCCC1
InChIInChI=1S/C12H18O2/c1-2-11(12(13)14)10-8-6-4-3-5-7-9-10/h10-11H,2-6,8H2,1H3,(H,13,14)
InChIKeyOAJATFDUQWAEJF-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.68
Rot. Bonds3

About 2-cyclooct-2-yn-1-ylbutanoic acid

2-cyclooct-2-yn-1-ylbutanoic acid (PubChem CID 141424698) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-cyclooct-2-yn-1-ylbutanoic acid.

Molecular Properties

Compound Name2-cyclooct-2-yn-1-ylbutanoic acid
PubChem CID141424698
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-cyclooct-2-yn-1-ylbutanoic acid
SMILESCCC(C(=O)O)C1C#CCCCCC1
InChIInChI=1S/C12H18O2/c1-2-11(12(13)14)10-8-6-4-3-5-7-9-10/h10-11H,2-6,8H2,1H3,(H,13,14)
InChIKeyOAJATFDUQWAEJF-UHFFFAOYSA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclooct-2-yn-1-ylbutanoic acid?
The IUPAC name of 2-cyclooct-2-yn-1-ylbutanoic acid (CID 141424698) is 2-cyclooct-2-yn-1-ylbutanoic acid.
What is the SMILES notation for 2-cyclooct-2-yn-1-ylbutanoic acid?
The canonical SMILES for 2-cyclooct-2-yn-1-ylbutanoic acid is CCC(C(=O)O)C1C#CCCCCC1.
What is the InChIKey of 2-cyclooct-2-yn-1-ylbutanoic acid?
The InChIKey is OAJATFDUQWAEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-11(12(13)14)10-8-6-4-3-5-7-9-10/h10-11H,2-6,8H2,1H3,(H,13,14).
What are the key properties of 2-cyclooct-2-yn-1-ylbutanoic acid?
2-cyclooct-2-yn-1-ylbutanoic acid has a molecular weight of 194.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooct-2-yn-1-ylbutanoic acid is sourced from PubChem (CID 141424698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).