8-tricyclo[5.2.1.02,6]dec-5-enyl 2-methylpropanoate

C14H20O2 — CID 3034894

IUPAC8-tricyclo[5.2.1.02,6]dec-5-enyl 2-methylpropanoate
SMILESCC(C)C(=O)OC1CC2CC1C1=CCCC12
InChIInChI=1S/C14H20O2/c1-8(2)14(15)16-13-7-9-6-12(13)11-5-3-4-10(9)11/h5,8-10,12-13H,3-4,6-7H2,1-2H3
InChIKeyZOBWORVDPYYRAJ-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.93
Rot. Bonds2

About 8-tricyclo[5.2.1.02,6]dec-5-enyl 2-methylpropanoate

8-tricyclo[5.2.1.02,6]dec-5-enyl 2-methylpropanoate (PubChem CID 3034894) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 8-tricyclo[5.2.1.02,6]dec-5-enyl 2-methylpropanoate.

Molecular Properties

Compound Name8-tricyclo[5.2.1.02,6]dec-5-enyl 2-methylpropanoate
PubChem CID3034894
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name8-tricyclo[5.2.1.02,6]dec-5-enyl 2-methylpropanoate
SMILESCC(C)C(=O)OC1CC2CC1C1=CCCC12
InChIInChI=1S/C14H20O2/c1-8(2)14(15)16-13-7-9-6-12(13)11-5-3-4-10(9)11/h5,8-10,12-13H,3-4,6-7H2,1-2H3
InChIKeyZOBWORVDPYYRAJ-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.93
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 8-tricyclo[5.2.1.02,6]dec-5-enyl 2-methylpropanoate?
The IUPAC name of 8-tricyclo[5.2.1.02,6]dec-5-enyl 2-methylpropanoate (CID 3034894) is 8-tricyclo[5.2.1.02,6]dec-5-enyl 2-methylpropanoate.
What is the SMILES notation for 8-tricyclo[5.2.1.02,6]dec-5-enyl 2-methylpropanoate?
The canonical SMILES for 8-tricyclo[5.2.1.02,6]dec-5-enyl 2-methylpropanoate is CC(C)C(=O)OC1CC2CC1C1=CCCC12.
What is the InChIKey of 8-tricyclo[5.2.1.02,6]dec-5-enyl 2-methylpropanoate?
The InChIKey is ZOBWORVDPYYRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-8(2)14(15)16-13-7-9-6-12(13)11-5-3-4-10(9)11/h5,8-10,12-13H,3-4,6-7H2,1-2H3.
What are the key properties of 8-tricyclo[5.2.1.02,6]dec-5-enyl 2-methylpropanoate?
8-tricyclo[5.2.1.02,6]dec-5-enyl 2-methylpropanoate has a molecular weight of 220.31 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tricyclo[5.2.1.02,6]dec-5-enyl 2-methylpropanoate is sourced from PubChem (CID 3034894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).