9-(9-tetracyclo[6.3.1.13,6.02,7]tridec-4-enylmethyl)tetracyclo[6.3.1.13,6.02,7]tridec-4-ene

C27H36 — CID 22949635

IUPAC9-(9-tetracyclo[6.3.1.13,6.02,7]tridec-4-enylmethyl)tetracyclo[6.3.1.13,6.02,7]tridec-4-ene
SMILESC1=CC2CC1C1C3CCC(CC4CCC5CC4C4C6C=CC(C6)C54)C(C3)C21
InChIInChI=1S/C27H36/c1-3-20-12-22(26-18-7-5-16(10-18)24(20)26)14(1)9-15-2-4-21-13-23(15)27-19-8-6-17(11-19)25(21)27/h5-8,14-27H,1-4,9-13H2
InChIKeyHXHQGZRRNNEXEF-UHFFFAOYSA-N
MW360.59 g/mol
LogP6.35
Rot. Bonds2

About 9-(9-tetracyclo[6.3.1.13,6.02,7]tridec-4-enylmethyl)tetracyclo[6.3.1.13,6.02,7]tridec-4-ene

9-(9-tetracyclo[6.3.1.13,6.02,7]tridec-4-enylmethyl)tetracyclo[6.3.1.13,6.02,7]tridec-4-ene (PubChem CID 22949635) has the molecular formula C27H36 and a molecular weight of 360.59 g/mol. Its IUPAC name is 9-(9-tetracyclo[6.3.1.13,6.02,7]tridec-4-enylmethyl)tetracyclo[6.3.1.13,6.02,7]tridec-4-ene.

Molecular Properties

Compound Name9-(9-tetracyclo[6.3.1.13,6.02,7]tridec-4-enylmethyl)tetracyclo[6.3.1.13,6.02,7]tridec-4-ene
PubChem CID22949635
Molecular FormulaC27H36
Molecular Weight360.59 g/mol
Exact Mass360.28
IUPAC Name9-(9-tetracyclo[6.3.1.13,6.02,7]tridec-4-enylmethyl)tetracyclo[6.3.1.13,6.02,7]tridec-4-ene
SMILESC1=CC2CC1C1C3CCC(CC4CCC5CC4C4C6C=CC(C6)C54)C(C3)C21
InChIInChI=1S/C27H36/c1-3-20-12-22(26-18-7-5-16(10-18)24(20)26)14(1)9-15-2-4-21-13-23(15)27-19-8-6-17(11-19)25(21)27/h5-8,14-27H,1-4,9-13H2
InChIKeyHXHQGZRRNNEXEF-UHFFFAOYSA-N
XLogP6.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.59
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(9-tetracyclo[6.3.1.13,6.02,7]tridec-4-enylmethyl)tetracyclo[6.3.1.13,6.02,7]tridec-4-ene?
The IUPAC name of 9-(9-tetracyclo[6.3.1.13,6.02,7]tridec-4-enylmethyl)tetracyclo[6.3.1.13,6.02,7]tridec-4-ene (CID 22949635) is 9-(9-tetracyclo[6.3.1.13,6.02,7]tridec-4-enylmethyl)tetracyclo[6.3.1.13,6.02,7]tridec-4-ene.
What is the SMILES notation for 9-(9-tetracyclo[6.3.1.13,6.02,7]tridec-4-enylmethyl)tetracyclo[6.3.1.13,6.02,7]tridec-4-ene?
The canonical SMILES for 9-(9-tetracyclo[6.3.1.13,6.02,7]tridec-4-enylmethyl)tetracyclo[6.3.1.13,6.02,7]tridec-4-ene is C1=CC2CC1C1C3CCC(CC4CCC5CC4C4C6C=CC(C6)C54)C(C3)C21.
What is the InChIKey of 9-(9-tetracyclo[6.3.1.13,6.02,7]tridec-4-enylmethyl)tetracyclo[6.3.1.13,6.02,7]tridec-4-ene?
The InChIKey is HXHQGZRRNNEXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36/c1-3-20-12-22(26-18-7-5-16(10-18)24(20)26)14(1)9-15-2-4-21-13-23(15)27-19-8-6-17(11-19)25(21)27/h5-8,14-27H,1-4,9-13H2.
What are the key properties of 9-(9-tetracyclo[6.3.1.13,6.02,7]tridec-4-enylmethyl)tetracyclo[6.3.1.13,6.02,7]tridec-4-ene?
9-(9-tetracyclo[6.3.1.13,6.02,7]tridec-4-enylmethyl)tetracyclo[6.3.1.13,6.02,7]tridec-4-ene has a molecular weight of 360.59 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(9-tetracyclo[6.3.1.13,6.02,7]tridec-4-enylmethyl)tetracyclo[6.3.1.13,6.02,7]tridec-4-ene is sourced from PubChem (CID 22949635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).