(1R,2S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C9H12O2 — CID 11378601

IUPAC(1R,2S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@]1(C(=O)O)C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H12O2/c1-9(8(10)11)5-6-2-3-7(9)4-6/h2-3,6-7H,4-5H2,1H3,(H,10,11)/t6-,7+,9+/m1/s1
InChIKeyJIHFJSOMLKXSSQ-FJXKBIBVSA-N
MW152.19 g/mol
LogP1.67
Rot. Bonds1

About (1R,2S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 11378601) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1R,2S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID11378601
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1R,2S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@]1(C(=O)O)C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H12O2/c1-9(8(10)11)5-6-2-3-7(9)4-6/h2-3,6-7H,4-5H2,1H3,(H,10,11)/t6-,7+,9+/m1/s1
InChIKeyJIHFJSOMLKXSSQ-FJXKBIBVSA-N
XLogP1.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.67
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)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 11378601) is (1R,2S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@]1(C(=O)O)C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JIHFJSOMLKXSSQ-FJXKBIBVSA-N. The full InChI is InChI=1S/C9H12O2/c1-9(8(10)11)5-6-2-3-7(9)4-6/h2-3,6-7H,4-5H2,1H3,(H,10,11)/t6-,7+,9+/m1/s1.
What are the key properties of (1R,2S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 152.19 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 11378601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).