1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C10H14O3 — CID 13426869

IUPAC1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCOC12C=CC(CC1)CC2C(=O)O
InChIInChI=1S/C10H14O3/c1-13-10-4-2-7(3-5-10)6-8(10)9(11)12/h2,4,7-8H,3,5-6H2,1H3,(H,11,12)
InChIKeyTXQABGPMUJJVRM-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.44
Rot. Bonds2

About 1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylic acid

1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 13426869) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID13426869
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCOC12C=CC(CC1)CC2C(=O)O
InChIInChI=1S/C10H14O3/c1-13-10-4-2-7(3-5-10)6-8(10)9(11)12/h2,4,7-8H,3,5-6H2,1H3,(H,11,12)
InChIKeyTXQABGPMUJJVRM-UHFFFAOYSA-N
XLogP1.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
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 1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of 1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 13426869) is 1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for 1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for 1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylic acid is COC12C=CC(CC1)CC2C(=O)O.
What is the InChIKey of 1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is TXQABGPMUJJVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-13-10-4-2-7(3-5-10)6-8(10)9(11)12/h2,4,7-8H,3,5-6H2,1H3,(H,11,12).
What are the key properties of 1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 13426869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).