2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate

C12H18O3 — CID 151716584

IUPAC2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate
SMILESCOCCC(=O)OCC1CC2C=CC1C2
InChIInChI=1S/C12H18O3/c1-14-5-4-12(13)15-8-11-7-9-2-3-10(11)6-9/h2-3,9-11H,4-8H2,1H3
InChIKeyRHRONDKQSOENFK-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.78
Rot. Bonds5

About 2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate

2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate (PubChem CID 151716584) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate
PubChem CID151716584
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate
SMILESCOCCC(=O)OCC1CC2C=CC1C2
InChIInChI=1S/C12H18O3/c1-14-5-4-12(13)15-8-11-7-9-2-3-10(11)6-9/h2-3,9-11H,4-8H2,1H3
InChIKeyRHRONDKQSOENFK-UHFFFAOYSA-N
XLogP1.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.78
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

[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate
CID 91136467
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate
CID 177453546
5-(2-methoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 59169045
5-[2-(2-methoxyethoxy)ethoxymethyl]bicyclo[2.2.1]hept-2-ene
CID 58241645
[(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
5-(3-methoxypropoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 70640373
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

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate (CID 151716584) is 2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate is COCCC(=O)OCC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate?
The InChIKey is RHRONDKQSOENFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-14-5-4-12(13)15-8-11-7-9-2-3-10(11)6-9/h2-3,9-11H,4-8H2,1H3.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate?
2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate has a molecular weight of 210.27 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate is sourced from PubChem (CID 151716584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).