ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate

C15H24O2 — CID 102639370

IUPACethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate
SMILESC=CC(C)(CC1CC2CCC1C2)C(=O)OCC
InChIInChI=1S/C15H24O2/c1-4-15(3,14(16)17-5-2)10-13-9-11-6-7-12(13)8-11/h4,11-13H,1,5-10H2,2-3H3
InChIKeyKDCHCJNYQDDULC-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.57
Rot. Bonds5

About ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate

ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate (PubChem CID 102639370) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate
PubChem CID102639370
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Nameethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate
SMILESC=CC(C)(CC1CC2CCC1C2)C(=O)OCC
InChIInChI=1S/C15H24O2/c1-4-15(3,14(16)17-5-2)10-13-9-11-6-7-12(13)8-11/h4,11-13H,1,5-10H2,2-3H3
InChIKeyKDCHCJNYQDDULC-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.57
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

(2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-methylpropanal
CID 124526830
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate
CID 10703588
ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 98287617
bis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 123252192
ethyl 2-ethenyl-2,5,5-trimethylhexanoate
CID 102638995
2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbutan-1-ol
CID 79550101
ethyl 2-(2-fluoroethyl)-2-methylbut-3-enoate
CID 102639291
2-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylbutanoic acid
CID 78948127
3-[(1S)-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropan-1-amine
CID 89222977
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate
CID 91160976
2-(2-bicyclo[2.2.1]heptanylmethyl)-2-ethylbutan-1-ol
CID 79549926

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate?
The IUPAC name of ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate (CID 102639370) is ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate.
What is the SMILES notation for ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate?
The canonical SMILES for ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate is C=CC(C)(CC1CC2CCC1C2)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate?
The InChIKey is KDCHCJNYQDDULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-4-15(3,14(16)17-5-2)10-13-9-11-6-7-12(13)8-11/h4,11-13H,1,5-10H2,2-3H3.
What are the key properties of ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate?
ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate has a molecular weight of 236.35 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate is sourced from PubChem (CID 102639370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).