2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoic acid

C13H20O2 — CID 102639883

IUPAC2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoic acid
SMILESC=CC(C)(CC1CC2CCC1C2)C(=O)O
InChIInChI=1S/C13H20O2/c1-3-13(2,12(14)15)8-11-7-9-4-5-10(11)6-9/h3,9-11H,1,4-8H2,2H3,(H,14,15)
InChIKeyZZHWABOPCOXHKS-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.09
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoic acid

2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoic acid (PubChem CID 102639883) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoic acid
PubChem CID102639883
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoic acid
SMILESC=CC(C)(CC1CC2CCC1C2)C(=O)O
InChIInChI=1S/C13H20O2/c1-3-13(2,12(14)15)8-11-7-9-4-5-10(11)6-9/h3,9-11H,1,4-8H2,2H3,(H,14,15)
InChIKeyZZHWABOPCOXHKS-UHFFFAOYSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoic acid (CID 102639883) is 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoic acid is C=CC(C)(CC1CC2CCC1C2)C(=O)O.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoic acid?
The InChIKey is ZZHWABOPCOXHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-13(2,12(14)15)8-11-7-9-4-5-10(11)6-9/h3,9-11H,1,4-8H2,2H3,(H,14,15).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoic acid?
2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoic acid has a molecular weight of 208.30 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoic acid is sourced from PubChem (CID 102639883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).