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

C9H12O2 — CID 131846039

IUPAC(1R,2R,4S)-1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@]12C=C[C@@H](C[C@H]1C(=O)O)C2
InChIInChI=1S/C9H12O2/c1-9-3-2-6(5-9)4-7(9)8(10)11/h2-3,6-7H,4-5H2,1H3,(H,10,11)/t6-,7-,9-/m0/s1
InChIKeyMZCFNSAAYVFCKY-ZKWXMUAHSA-N
MW152.19 g/mol
LogP1.67
Rot. Bonds1

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

(1R,2R,4S)-1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 131846039) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1R,2R,4S)-1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID131846039
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1R,2R,4S)-1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@]12C=C[C@@H](C[C@H]1C(=O)O)C2
InChIInChI=1S/C9H12O2/c1-9-3-2-6(5-9)4-7(9)8(10)11/h2-3,6-7H,4-5H2,1H3,(H,10,11)/t6-,7-,9-/m0/s1
InChIKeyMZCFNSAAYVFCKY-ZKWXMUAHSA-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,2R,4S)-1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 131846039) is (1R,2R,4S)-1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@@]12C=C[C@@H](C[C@H]1C(=O)O)C2.
What is the InChIKey of (1R,2R,4S)-1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is MZCFNSAAYVFCKY-ZKWXMUAHSA-N. The full InChI is InChI=1S/C9H12O2/c1-9-3-2-6(5-9)4-7(9)8(10)11/h2-3,6-7H,4-5H2,1H3,(H,10,11)/t6-,7-,9-/m0/s1.
What are the key properties of (1R,2R,4S)-1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,4S)-1-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,2R,4S)-1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 131846039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).