2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate

C14H20O3 — CID 59977230

IUPAC2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate
SMILESCCO/C(C)=C/C(=O)OCC1CC2C=CC1C2
InChIInChI=1S/C14H20O3/c1-3-16-10(2)6-14(15)17-9-13-8-11-4-5-12(13)7-11/h4-6,11-13H,3,7-9H2,1-2H3/b10-6+
InChIKeyAWHDNAHZWXXDTJ-UXBLZVDNSA-N
MW236.31 g/mol
LogP2.68
Rot. Bonds5

About 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate

2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate (PubChem CID 59977230) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate
PubChem CID59977230
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate
SMILESCCO/C(C)=C/C(=O)OCC1CC2C=CC1C2
InChIInChI=1S/C14H20O3/c1-3-16-10(2)6-14(15)17-9-13-8-11-4-5-12(13)7-11/h4-6,11-13H,3,7-9H2,1-2H3/b10-6+
InChIKeyAWHDNAHZWXXDTJ-UXBLZVDNSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate
CID 11816189
2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate
CID 162125941
[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate
CID 91136467
[(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 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 69299162
[(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
2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl (E)-but-2-enoate
CID 66601563
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate
CID 177453546
2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate
CID 139381242
2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate
CID 151716584
2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 162530181
diethyl 2-[4-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxybutyl]propanedioate
CID 11427312

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate (CID 59977230) is 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate is CCO/C(C)=C/C(=O)OCC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate?
The InChIKey is AWHDNAHZWXXDTJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-16-10(2)6-14(15)17-9-13-8-11-4-5-12(13)7-11/h4-6,11-13H,3,7-9H2,1-2H3/b10-6+.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate?
2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate has a molecular weight of 236.31 g/mol, XLogP of 2.68, 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 (E)-3-ethoxybut-2-enoate is sourced from PubChem (CID 59977230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).