[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate

C12H18O2 — CID 91136467

IUPAC[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate
SMILESCCCC(=O)OCC1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H18O2/c1-2-3-12(13)14-8-11-7-9-4-5-10(11)6-9/h4-5,9-11H,2-3,6-8H2,1H3/t9-,10+,11?/m1/s1
InChIKeyGMMOMXGQRJDWIS-JKIOLJMWSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds4

About [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate

[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate (PubChem CID 91136467) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate.

Molecular Properties

Compound Name[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate
PubChem CID91136467
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate
SMILESCCCC(=O)OCC1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H18O2/c1-2-3-12(13)14-8-11-7-9-4-5-10(11)6-9/h4-5,9-11H,2-3,6-8H2,1H3/t9-,10+,11?/m1/s1
InChIKeyGMMOMXGQRJDWIS-JKIOLJMWSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate
CID 177453546
2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate
CID 151716584
1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one
CID 59748221
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl N-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]carbamate
CID 134883298
2-bicyclo[2.2.1]hept-5-enylmethyl 3-(3,5-ditert-butylphenyl)propanoate
CID 139357211
2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate
CID 162125941
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124933514
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate
CID 98571872
2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate
CID 139381242
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate
CID 11816189
ethyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl(3-methylbutan-2-yl)amino]-4-oxobutanoate
CID 42724674
2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate
CID 59977230

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate?
The IUPAC name of [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate (CID 91136467) is [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate.
What is the SMILES notation for [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate?
The canonical SMILES for [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate is CCCC(=O)OCC1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate?
The InChIKey is GMMOMXGQRJDWIS-JKIOLJMWSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-12(13)14-8-11-7-9-4-5-10(11)6-9/h4-5,9-11H,2-3,6-8H2,1H3/t9-,10+,11?/m1/s1.
What are the key properties of [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate?
[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate has a molecular weight of 194.27 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate is sourced from PubChem (CID 91136467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).