(1R,2S,4R)-6-methyl-8-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C13H20O2 — CID 70990422

IUPAC(1R,2S,4R)-6-methyl-8-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCC1=C[C@@H]2C[C@H](C(=O)O)[C@H]1CC2C(C)C
InChIInChI=1S/C13H20O2/c1-7(2)10-6-11-8(3)4-9(10)5-12(11)13(14)15/h4,7,9-12H,5-6H2,1-3H3,(H,14,15)/t9-,10?,11+,12+/m1/s1
InChIKeyUPPCCJWKDIKFJH-VIVKNYSDSA-N
MW208.30 g/mol
LogP2.95
Rot. Bonds2

About (1R,2S,4R)-6-methyl-8-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2S,4R)-6-methyl-8-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 70990422) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (1R,2S,4R)-6-methyl-8-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4R)-6-methyl-8-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID70990422
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(1R,2S,4R)-6-methyl-8-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCC1=C[C@@H]2C[C@H](C(=O)O)[C@H]1CC2C(C)C
InChIInChI=1S/C13H20O2/c1-7(2)10-6-11-8(3)4-9(10)5-12(11)13(14)15/h4,7,9-12H,5-6H2,1-3H3,(H,14,15)/t9-,10?,11+,12+/m1/s1
InChIKeyUPPCCJWKDIKFJH-VIVKNYSDSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-6-methyl-8-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,4R)-6-methyl-8-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 70990422) is (1R,2S,4R)-6-methyl-8-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,4R)-6-methyl-8-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,4R)-6-methyl-8-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid is CC1=C[C@@H]2C[C@H](C(=O)O)[C@H]1CC2C(C)C.
What is the InChIKey of (1R,2S,4R)-6-methyl-8-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is UPPCCJWKDIKFJH-VIVKNYSDSA-N. The full InChI is InChI=1S/C13H20O2/c1-7(2)10-6-11-8(3)4-9(10)5-12(11)13(14)15/h4,7,9-12H,5-6H2,1-3H3,(H,14,15)/t9-,10?,11+,12+/m1/s1.
What are the key properties of (1R,2S,4R)-6-methyl-8-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2S,4R)-6-methyl-8-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 208.30 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-6-methyl-8-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 70990422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).