3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 2-methylprop-2-enoate

C14H16O2 — CID 21150942

IUPAC3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C=CC2C3C=CC(C3)C12
InChIInChI=1S/C14H16O2/c1-8(2)14(15)16-12-6-5-11-9-3-4-10(7-9)13(11)12/h3-6,9-13H,1,7H2,2H3
InChIKeyAPJQZXPTPACCNB-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.48
Rot. Bonds2

About 3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 2-methylprop-2-enoate

3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 2-methylprop-2-enoate (PubChem CID 21150942) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 2-methylprop-2-enoate
PubChem CID21150942
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C=CC2C3C=CC(C3)C12
InChIInChI=1S/C14H16O2/c1-8(2)14(15)16-12-6-5-11-9-3-4-10(7-9)13(11)12/h3-6,9-13H,1,7H2,2H3
InChIKeyAPJQZXPTPACCNB-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 2-methylprop-2-enoate?
The IUPAC name of 3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 2-methylprop-2-enoate (CID 21150942) is 3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 2-methylprop-2-enoate?
The canonical SMILES for 3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 2-methylprop-2-enoate is C=C(C)C(=O)OC1C=CC2C3C=CC(C3)C12.
What is the InChIKey of 3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 2-methylprop-2-enoate?
The InChIKey is APJQZXPTPACCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-8(2)14(15)16-12-6-5-11-9-3-4-10(7-9)13(11)12/h3-6,9-13H,1,7H2,2H3.
What are the key properties of 3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 2-methylprop-2-enoate?
3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 2-methylprop-2-enoate has a molecular weight of 216.28 g/mol, XLogP of 2.48, 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]deca-4,8-dienyl 2-methylprop-2-enoate is sourced from PubChem (CID 21150942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).