1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one

C15H20O — CID 12061826

IUPAC1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one
SMILESCC(=O)CC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H20O/c1-8(16)4-11-6-12-7-13(11)15-10-3-2-9(5-10)14(12)15/h2-3,9-15H,4-7H2,1H3
InChIKeyDGWIIZPVMJFPDK-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.06
Rot. Bonds2

About 1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one

1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one (PubChem CID 12061826) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is 1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one.

Molecular Properties

Compound Name1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one
PubChem CID12061826
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one
SMILESCC(=O)CC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H20O/c1-8(16)4-11-6-12-7-13(11)15-10-3-2-9(5-10)14(12)15/h2-3,9-15H,4-7H2,1H3
InChIKeyDGWIIZPVMJFPDK-UHFFFAOYSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one?
The IUPAC name of 1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one (CID 12061826) is 1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one.
What is the SMILES notation for 1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one?
The canonical SMILES for 1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one is CC(=O)CC1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one?
The InChIKey is DGWIIZPVMJFPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O/c1-8(16)4-11-6-12-7-13(11)15-10-3-2-9(5-10)14(12)15/h2-3,9-15H,4-7H2,1H3.
What are the key properties of 1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one?
1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one has a molecular weight of 216.32 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one is sourced from PubChem (CID 12061826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).