(1R,2S,4R,8S)-1-methoxy-8-methylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C11H16O3 — CID 130754218

IUPAC(1R,2S,4R,8S)-1-methoxy-8-methylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCO[C@]12C=C[C@H](C[C@@H]1C(=O)O)[C@@H](C)C2
InChIInChI=1S/C11H16O3/c1-7-6-11(14-2)4-3-8(7)5-9(11)10(12)13/h3-4,7-9H,5-6H2,1-2H3,(H,12,13)/t7-,8+,9+,11-/m0/s1
InChIKeyNAHQYOSGTMFWLJ-SJQPAMGKSA-N
MW196.25 g/mol
LogP1.69
Rot. Bonds2

About (1R,2S,4R,8S)-1-methoxy-8-methylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2S,4R,8S)-1-methoxy-8-methylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 130754218) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1R,2S,4R,8S)-1-methoxy-8-methylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4R,8S)-1-methoxy-8-methylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID130754218
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1R,2S,4R,8S)-1-methoxy-8-methylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCO[C@]12C=C[C@H](C[C@@H]1C(=O)O)[C@@H](C)C2
InChIInChI=1S/C11H16O3/c1-7-6-11(14-2)4-3-8(7)5-9(11)10(12)13/h3-4,7-9H,5-6H2,1-2H3,(H,12,13)/t7-,8+,9+,11-/m0/s1
InChIKeyNAHQYOSGTMFWLJ-SJQPAMGKSA-N
XLogP1.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.69
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 (1R,2S,4R,8S)-1-methoxy-8-methylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,4R,8S)-1-methoxy-8-methylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 130754218) is (1R,2S,4R,8S)-1-methoxy-8-methylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,4R,8S)-1-methoxy-8-methylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,4R,8S)-1-methoxy-8-methylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid is CO[C@]12C=C[C@H](C[C@@H]1C(=O)O)[C@@H](C)C2.
What is the InChIKey of (1R,2S,4R,8S)-1-methoxy-8-methylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is NAHQYOSGTMFWLJ-SJQPAMGKSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-6-11(14-2)4-3-8(7)5-9(11)10(12)13/h3-4,7-9H,5-6H2,1-2H3,(H,12,13)/t7-,8+,9+,11-/m0/s1.
What are the key properties of (1R,2S,4R,8S)-1-methoxy-8-methylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2S,4R,8S)-1-methoxy-8-methylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,8S)-1-methoxy-8-methylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 130754218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).