tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone

C15H18O4 — CID 155116648

IUPACtricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone
SMILESO=C1C(=O)C2CCC3CC(CCCC1C2)C(=O)C3=O
InChIInChI=1S/C15H18O4/c16-12-8-2-1-3-9-7-11(15(19)13(9)17)5-4-10(6-8)14(12)18/h8-11H,1-7H2
InChIKeyDWKDRZDRPHMVKS-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.50
Rot. Bonds

About tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone

tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone (PubChem CID 155116648) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone.

Molecular Properties

Compound Nametricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone
PubChem CID155116648
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Nametricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone
SMILESO=C1C(=O)C2CCC3CC(CCCC1C2)C(=O)C3=O
InChIInChI=1S/C15H18O4/c16-12-8-2-1-3-9-7-11(15(19)13(9)17)5-4-10(6-8)14(12)18/h8-11H,1-7H2
InChIKeyDWKDRZDRPHMVKS-UHFFFAOYSA-N
XLogP1.50
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone?
The IUPAC name of tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone (CID 155116648) is tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone.
What is the SMILES notation for tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone?
The canonical SMILES for tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone is O=C1C(=O)C2CCC3CC(CCCC1C2)C(=O)C3=O.
What is the InChIKey of tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone?
The InChIKey is DWKDRZDRPHMVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c16-12-8-2-1-3-9-7-11(15(19)13(9)17)5-4-10(6-8)14(12)18/h8-11H,1-7H2.
What are the key properties of tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone?
tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone has a molecular weight of 262.30 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone is sourced from PubChem (CID 155116648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).