methyl 2-(3-oxobutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H18O3 — CID 12548511

IUPACmethyl 2-(3-oxobutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1(CCC(C)=O)CC2C=CC1C2
InChIInChI=1S/C13H18O3/c1-9(14)5-6-13(12(15)16-2)8-10-3-4-11(13)7-10/h3-4,10-11H,5-8H2,1-2H3
InChIKeyPXTXEMAMZUYPBC-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.11
Rot. Bonds4

About methyl 2-(3-oxobutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 2-(3-oxobutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 12548511) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 2-(3-oxobutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-oxobutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID12548511
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 2-(3-oxobutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1(CCC(C)=O)CC2C=CC1C2
InChIInChI=1S/C13H18O3/c1-9(14)5-6-13(12(15)16-2)8-10-3-4-11(13)7-10/h3-4,10-11H,5-8H2,1-2H3
InChIKeyPXTXEMAMZUYPBC-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(-)-Methyl jasmonate
CID 5281929
Methyl 2-(3-Oxo-2-((E)-Pent-2-Enyl)Cyclopentyl)Acetate
CID 5367719
a Methyl jasmonate
CID 5319693
Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate
CID 62388
Methyl epijasmonate
CID 10751624
Methyl (+)-7-isojasmonate
CID 6427970
methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 12566815
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
methyl 2-[(1R,2R)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 88353
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
Methyl dl-jasmonate
CID 6428089
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxobutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 2-(3-oxobutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 12548511) is methyl 2-(3-oxobutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 2-(3-oxobutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 2-(3-oxobutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1(CCC(C)=O)CC2C=CC1C2.
What is the InChIKey of methyl 2-(3-oxobutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PXTXEMAMZUYPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(14)5-6-13(12(15)16-2)8-10-3-4-11(13)7-10/h3-4,10-11H,5-8H2,1-2H3.
What are the key properties of methyl 2-(3-oxobutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 2-(3-oxobutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxobutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 12548511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).