3-(2-ethyl-2-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoic acid

C13H20O2 — CID 66772705

IUPAC3-(2-ethyl-2-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoic acid
SMILESCCC1(C=C(C)C(=O)O)CC2CCC1C2
InChIInChI=1S/C13H20O2/c1-3-13(7-9(2)12(14)15)8-10-4-5-11(13)6-10/h7,10-11H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyURMXSFHPWOFFIR-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.23
Rot. Bonds3

About 3-(2-ethyl-2-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoic acid

3-(2-ethyl-2-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoic acid (PubChem CID 66772705) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-(2-ethyl-2-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(2-ethyl-2-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoic acid
PubChem CID66772705
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-(2-ethyl-2-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoic acid
SMILESCCC1(C=C(C)C(=O)O)CC2CCC1C2
InChIInChI=1S/C13H20O2/c1-3-13(7-9(2)12(14)15)8-10-4-5-11(13)6-10/h7,10-11H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyURMXSFHPWOFFIR-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-2-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(2-ethyl-2-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoic acid (CID 66772705) is 3-(2-ethyl-2-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(2-ethyl-2-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(2-ethyl-2-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoic acid is CCC1(C=C(C)C(=O)O)CC2CCC1C2.
What is the InChIKey of 3-(2-ethyl-2-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoic acid?
The InChIKey is URMXSFHPWOFFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-13(7-9(2)12(14)15)8-10-4-5-11(13)6-10/h7,10-11H,3-6,8H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-ethyl-2-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoic acid?
3-(2-ethyl-2-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoic acid has a molecular weight of 208.30 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-2-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 66772705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).