methyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate

C12H16O3 — CID 12518153

IUPACmethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H16O3/c1-15-12(14)5-4-11(13)10-7-8-2-3-9(10)6-8/h2-3,8-10H,4-7H2,1H3
InChIKeyVHTDOYRUKVJZEH-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.72
Rot. Bonds4

About methyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate

methyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate (PubChem CID 12518153) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate
PubChem CID12518153
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H16O3/c1-15-12(14)5-4-11(13)10-7-8-2-3-9(10)6-8/h2-3,8-10H,4-7H2,1H3
InChIKeyVHTDOYRUKVJZEH-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.72
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

1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one
CID 102272291
methyl 3-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(ethyl)amino]propanoate
CID 54898736
methyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate
CID 43404648
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 82786584
1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone
CID 91694325
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one
CID 142186990
methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoate
CID 43774728
N-(2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71987214
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one;methane
CID 142186989
methyl 4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]butanoate
CID 60782530

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate (CID 12518153) is methyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate is COC(=O)CCC(=O)C1CC2C=CC1C2.
What is the InChIKey of methyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate?
The InChIKey is VHTDOYRUKVJZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-15-12(14)5-4-11(13)10-7-8-2-3-9(10)6-8/h2-3,8-10H,4-7H2,1H3.
What are the key properties of methyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate?
methyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate has a molecular weight of 208.26 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate is sourced from PubChem (CID 12518153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).