[5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

C17H28O3 — CID 163675074

IUPAC[5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1CC2CC(O)(CC)CC
InChIInChI=1S/C17H28O3/c1-5-17(19,6-2)10-14-8-13-7-12(14)9-15(13)20-16(18)11(3)4/h12-15,19H,3,5-10H2,1-2,4H3
InChIKeyJFYKEXQRJRYNOG-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.46
Rot. Bonds6

About [5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

[5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (PubChem CID 163675074) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
PubChem CID163675074
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1CC2CC(O)(CC)CC
InChIInChI=1S/C17H28O3/c1-5-17(19,6-2)10-14-8-13-7-12(14)9-15(13)20-16(18)11(3)4/h12-15,19H,3,5-10H2,1-2,4H3
InChIKeyJFYKEXQRJRYNOG-UHFFFAOYSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(4R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 155418776
[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 59616257
(5-propyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 58963993
[5-(iodomethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 163926721
[5-[3,3,3-trifluoro-2-iodooxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 170046372
[5-[(ethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 129190181
[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 58252791
[5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 87413060
[5-[2-(5-oxooxolan-2-yl)ethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 22709211
[(5R)-5-cyano-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 102070522
[9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate
CID 89424032
2-[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate
CID 129070740

Frequently Asked Questions

What is the IUPAC name of [5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The IUPAC name of [5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (CID 163675074) is [5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2CC1CC2CC(O)(CC)CC.
What is the InChIKey of [5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The InChIKey is JFYKEXQRJRYNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-5-17(19,6-2)10-14-8-13-7-12(14)9-15(13)20-16(18)11(3)4/h12-15,19H,3,5-10H2,1-2,4H3.
What are the key properties of [5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
[5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate has a molecular weight of 280.41 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 163675074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).