tetracyclo[6.2.2.13,6.02,7]trideca-4,9-diene

C13H16 — CID 85138481

IUPACtetracyclo[6.2.2.13,6.02,7]trideca-4,9-diene
SMILESC1=CC2CCC1C1C3C=CC(C3)C21
InChIInChI=1S/C13H16/c1-2-9-4-3-8(1)12-10-5-6-11(7-10)13(9)12/h1-2,5-6,8-13H,3-4,7H2
InChIKeyJCTAMISHNGVHIZ-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.02
Rot. Bonds

About tetracyclo[6.2.2.13,6.02,7]trideca-4,9-diene

tetracyclo[6.2.2.13,6.02,7]trideca-4,9-diene (PubChem CID 85138481) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is tetracyclo[6.2.2.13,6.02,7]trideca-4,9-diene.

Molecular Properties

Compound Nametetracyclo[6.2.2.13,6.02,7]trideca-4,9-diene
PubChem CID85138481
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Nametetracyclo[6.2.2.13,6.02,7]trideca-4,9-diene
SMILESC1=CC2CCC1C1C3C=CC(C3)C21
InChIInChI=1S/C13H16/c1-2-9-4-3-8(1)12-10-5-6-11(7-10)13(9)12/h1-2,5-6,8-13H,3-4,7H2
InChIKeyJCTAMISHNGVHIZ-UHFFFAOYSA-N
XLogP3.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 tetracyclo[6.2.2.13,6.02,7]trideca-4,9-diene?
The IUPAC name of tetracyclo[6.2.2.13,6.02,7]trideca-4,9-diene (CID 85138481) is tetracyclo[6.2.2.13,6.02,7]trideca-4,9-diene.
What is the SMILES notation for tetracyclo[6.2.2.13,6.02,7]trideca-4,9-diene?
The canonical SMILES for tetracyclo[6.2.2.13,6.02,7]trideca-4,9-diene is C1=CC2CCC1C1C3C=CC(C3)C21.
What is the InChIKey of tetracyclo[6.2.2.13,6.02,7]trideca-4,9-diene?
The InChIKey is JCTAMISHNGVHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-2-9-4-3-8(1)12-10-5-6-11(7-10)13(9)12/h1-2,5-6,8-13H,3-4,7H2.
What are the key properties of tetracyclo[6.2.2.13,6.02,7]trideca-4,9-diene?
tetracyclo[6.2.2.13,6.02,7]trideca-4,9-diene has a molecular weight of 172.27 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetracyclo[6.2.2.13,6.02,7]trideca-4,9-diene is sourced from PubChem (CID 85138481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).