3-tricyclo[2.2.1.02,6]heptanyl butanoate

C11H16O2 — CID 45098565

IUPAC3-tricyclo[2.2.1.02,6]heptanyl butanoate
SMILESCCCC(=O)OC1C2CC3C(C2)C31
InChIInChI=1S/C11H16O2/c1-2-3-9(12)13-11-6-4-7-8(5-6)10(7)11/h6-8,10-11H,2-5H2,1H3
InChIKeyPFOIOYPIICOZAN-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.98
Rot. Bonds3

About 3-tricyclo[2.2.1.02,6]heptanyl butanoate

3-tricyclo[2.2.1.02,6]heptanyl butanoate (PubChem CID 45098565) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-tricyclo[2.2.1.02,6]heptanyl butanoate.

Molecular Properties

Compound Name3-tricyclo[2.2.1.02,6]heptanyl butanoate
PubChem CID45098565
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3-tricyclo[2.2.1.02,6]heptanyl butanoate
SMILESCCCC(=O)OC1C2CC3C(C2)C31
InChIInChI=1S/C11H16O2/c1-2-3-9(12)13-11-6-4-7-8(5-6)10(7)11/h6-8,10-11H,2-5H2,1H3
InChIKeyPFOIOYPIICOZAN-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tricyclo[2.2.1.02,6]heptanyl butanoate?
The IUPAC name of 3-tricyclo[2.2.1.02,6]heptanyl butanoate (CID 45098565) is 3-tricyclo[2.2.1.02,6]heptanyl butanoate.
What is the SMILES notation for 3-tricyclo[2.2.1.02,6]heptanyl butanoate?
The canonical SMILES for 3-tricyclo[2.2.1.02,6]heptanyl butanoate is CCCC(=O)OC1C2CC3C(C2)C31.
What is the InChIKey of 3-tricyclo[2.2.1.02,6]heptanyl butanoate?
The InChIKey is PFOIOYPIICOZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-3-9(12)13-11-6-4-7-8(5-6)10(7)11/h6-8,10-11H,2-5H2,1H3.
What are the key properties of 3-tricyclo[2.2.1.02,6]heptanyl butanoate?
3-tricyclo[2.2.1.02,6]heptanyl butanoate has a molecular weight of 180.25 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tricyclo[2.2.1.02,6]heptanyl butanoate is sourced from PubChem (CID 45098565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).