3-tricyclo[5.2.1.02,6]dec-4-enyl propanoate

C13H18O2 — CID 3034895

IUPAC3-tricyclo[5.2.1.02,6]dec-4-enyl propanoate
SMILESCCC(=O)OC1C=CC2C3CCC(C3)C12
InChIInChI=1S/C13H18O2/c1-2-12(14)15-11-6-5-10-8-3-4-9(7-8)13(10)11/h5-6,8-11,13H,2-4,7H2,1H3
InChIKeyBALAUIYKESNHDW-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.54
Rot. Bonds2

About 3-tricyclo[5.2.1.02,6]dec-4-enyl propanoate

3-tricyclo[5.2.1.02,6]dec-4-enyl propanoate (PubChem CID 3034895) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-tricyclo[5.2.1.02,6]dec-4-enyl propanoate.

Molecular Properties

Compound Name3-tricyclo[5.2.1.02,6]dec-4-enyl propanoate
PubChem CID3034895
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3-tricyclo[5.2.1.02,6]dec-4-enyl propanoate
SMILESCCC(=O)OC1C=CC2C3CCC(C3)C12
InChIInChI=1S/C13H18O2/c1-2-12(14)15-11-6-5-10-8-3-4-9(7-8)13(10)11/h5-6,8-11,13H,2-4,7H2,1H3
InChIKeyBALAUIYKESNHDW-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-tricyclo[5.2.1.02,6]dec-4-enyl propanoate?
The IUPAC name of 3-tricyclo[5.2.1.02,6]dec-4-enyl propanoate (CID 3034895) is 3-tricyclo[5.2.1.02,6]dec-4-enyl propanoate.
What is the SMILES notation for 3-tricyclo[5.2.1.02,6]dec-4-enyl propanoate?
The canonical SMILES for 3-tricyclo[5.2.1.02,6]dec-4-enyl propanoate is CCC(=O)OC1C=CC2C3CCC(C3)C12.
What is the InChIKey of 3-tricyclo[5.2.1.02,6]dec-4-enyl propanoate?
The InChIKey is BALAUIYKESNHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-12(14)15-11-6-5-10-8-3-4-9(7-8)13(10)11/h5-6,8-11,13H,2-4,7H2,1H3.
What are the key properties of 3-tricyclo[5.2.1.02,6]dec-4-enyl propanoate?
3-tricyclo[5.2.1.02,6]dec-4-enyl propanoate has a molecular weight of 206.28 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tricyclo[5.2.1.02,6]dec-4-enyl propanoate is sourced from PubChem (CID 3034895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).