methyl 2-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H14O3 — CID 12815079

IUPACmethyl 2-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1(C(C)=O)CC2C=CC1C2
InChIInChI=1S/C11H14O3/c1-7(12)11(10(13)14-2)6-8-3-4-9(11)5-8/h3-4,8-9H,5-6H2,1-2H3
InChIKeySQGUAQHUJXMVLM-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.33
Rot. Bonds2

About methyl 2-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 2-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 12815079) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl 2-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID12815079
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namemethyl 2-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1(C(C)=O)CC2C=CC1C2
InChIInChI=1S/C11H14O3/c1-7(12)11(10(13)14-2)6-8-3-4-9(11)5-8/h3-4,8-9H,5-6H2,1-2H3
InChIKeySQGUAQHUJXMVLM-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 2-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 12815079) is methyl 2-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 2-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 2-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1(C(C)=O)CC2C=CC1C2.
What is the InChIKey of methyl 2-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is SQGUAQHUJXMVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7(12)11(10(13)14-2)6-8-3-4-9(11)5-8/h3-4,8-9H,5-6H2,1-2H3.
What are the key properties of methyl 2-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 2-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 12815079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).