2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C9H12O3 — CID 22904218

IUPAC2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC1(C(=O)O)CC2C=CC1C2
InChIInChI=1S/C9H12O3/c1-12-9(8(10)11)5-6-2-3-7(9)4-6/h2-3,6-7H,4-5H2,1H3,(H,10,11)
InChIKeySISVKSMSFUWUPY-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.05
Rot. Bonds2

About 2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid

2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 22904218) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID22904218
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC1(C(=O)O)CC2C=CC1C2
InChIInChI=1S/C9H12O3/c1-12-9(8(10)11)5-6-2-3-7(9)4-6/h2-3,6-7H,4-5H2,1H3,(H,10,11)
InChIKeySISVKSMSFUWUPY-UHFFFAOYSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.05
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 2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 22904218) is 2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COC1(C(=O)O)CC2C=CC1C2.
What is the InChIKey of 2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SISVKSMSFUWUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-12-9(8(10)11)5-6-2-3-7(9)4-6/h2-3,6-7H,4-5H2,1H3,(H,10,11).
What are the key properties of 2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 22904218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).