(1,2,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate

C12H20O2 — CID 22179200

IUPAC(1,2,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
SMILESCC(=O)OC1(C)C(C)C2CCC1(C)C2
InChIInChI=1S/C12H20O2/c1-8-10-5-6-11(3,7-10)12(8,4)14-9(2)13/h8,10H,5-7H2,1-4H3
InChIKeyPYGOUOJDBQJNRB-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.76
Rot. Bonds1

About (1,2,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate

(1,2,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate (PubChem CID 22179200) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1,2,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate.

Molecular Properties

Compound Name(1,2,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
PubChem CID22179200
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1,2,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
SMILESCC(=O)OC1(C)C(C)C2CCC1(C)C2
InChIInChI=1S/C12H20O2/c1-8-10-5-6-11(3,7-10)12(8,4)14-9(2)13/h8,10H,5-7H2,1-4H3
InChIKeyPYGOUOJDBQJNRB-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1,2,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate?
The IUPAC name of (1,2,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate (CID 22179200) is (1,2,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate.
What is the SMILES notation for (1,2,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate?
The canonical SMILES for (1,2,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate is CC(=O)OC1(C)C(C)C2CCC1(C)C2.
What is the InChIKey of (1,2,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate?
The InChIKey is PYGOUOJDBQJNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-8-10-5-6-11(3,7-10)12(8,4)14-9(2)13/h8,10H,5-7H2,1-4H3.
What are the key properties of (1,2,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate?
(1,2,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate has a molecular weight of 196.29 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate is sourced from PubChem (CID 22179200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).