(2Z)-2-(2-bicyclo[2.2.2]octanylidene)butanoic acid

C12H18O2 — CID 165441555

IUPAC(2Z)-2-(2-bicyclo[2.2.2]octanylidene)butanoic acid
SMILESCC/C(C(=O)O)=C1\CC2CCC1CC2
InChIInChI=1S/C12H18O2/c1-2-10(12(13)14)11-7-8-3-5-9(11)6-4-8/h8-9H,2-7H2,1H3,(H,13,14)/b11-10-
InChIKeyLKANKJUYSIPRRY-KHPPLWFESA-N
MW194.27 g/mol
LogP2.99
Rot. Bonds2

About (2Z)-2-(2-bicyclo[2.2.2]octanylidene)butanoic acid

(2Z)-2-(2-bicyclo[2.2.2]octanylidene)butanoic acid (PubChem CID 165441555) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (2Z)-2-(2-bicyclo[2.2.2]octanylidene)butanoic acid.

Molecular Properties

Compound Name(2Z)-2-(2-bicyclo[2.2.2]octanylidene)butanoic acid
PubChem CID165441555
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(2Z)-2-(2-bicyclo[2.2.2]octanylidene)butanoic acid
SMILESCC/C(C(=O)O)=C1\CC2CCC1CC2
InChIInChI=1S/C12H18O2/c1-2-10(12(13)14)11-7-8-3-5-9(11)6-4-8/h8-9H,2-7H2,1H3,(H,13,14)/b11-10-
InChIKeyLKANKJUYSIPRRY-KHPPLWFESA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-bicyclo[2.2.2]octanylidene)butanoic acid?
The IUPAC name of (2Z)-2-(2-bicyclo[2.2.2]octanylidene)butanoic acid (CID 165441555) is (2Z)-2-(2-bicyclo[2.2.2]octanylidene)butanoic acid.
What is the SMILES notation for (2Z)-2-(2-bicyclo[2.2.2]octanylidene)butanoic acid?
The canonical SMILES for (2Z)-2-(2-bicyclo[2.2.2]octanylidene)butanoic acid is CC/C(C(=O)O)=C1\CC2CCC1CC2.
What is the InChIKey of (2Z)-2-(2-bicyclo[2.2.2]octanylidene)butanoic acid?
The InChIKey is LKANKJUYSIPRRY-KHPPLWFESA-N. The full InChI is InChI=1S/C12H18O2/c1-2-10(12(13)14)11-7-8-3-5-9(11)6-4-8/h8-9H,2-7H2,1H3,(H,13,14)/b11-10-.
What are the key properties of (2Z)-2-(2-bicyclo[2.2.2]octanylidene)butanoic acid?
(2Z)-2-(2-bicyclo[2.2.2]octanylidene)butanoic acid has a molecular weight of 194.27 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-bicyclo[2.2.2]octanylidene)butanoic acid is sourced from PubChem (CID 165441555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).