9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione

C16H22O3 — CID 20621993

IUPAC9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione
SMILESCCCC1CC(C)C2C3CC(C4C(=O)OC(=O)C34)C12
InChIInChI=1S/C16H22O3/c1-3-4-8-5-7(2)11-9-6-10(12(8)11)14-13(9)15(17)19-16(14)18/h7-14H,3-6H2,1-2H3
InChIKeyIEGSCQDWNKIBHU-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.64
Rot. Bonds2

About 9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione

9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione (PubChem CID 20621993) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione.

Molecular Properties

Compound Name9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione
PubChem CID20621993
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione
SMILESCCCC1CC(C)C2C3CC(C4C(=O)OC(=O)C34)C12
InChIInChI=1S/C16H22O3/c1-3-4-8-5-7(2)11-9-6-10(12(8)11)14-13(9)15(17)19-16(14)18/h7-14H,3-6H2,1-2H3
InChIKeyIEGSCQDWNKIBHU-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione?
The IUPAC name of 9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione (CID 20621993) is 9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione.
What is the SMILES notation for 9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione?
The canonical SMILES for 9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione is CCCC1CC(C)C2C3CC(C4C(=O)OC(=O)C34)C12.
What is the InChIKey of 9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione?
The InChIKey is IEGSCQDWNKIBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-4-8-5-7(2)11-9-6-10(12(8)11)14-13(9)15(17)19-16(14)18/h7-14H,3-6H2,1-2H3.
What are the key properties of 9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione?
9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione has a molecular weight of 262.35 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-11-propyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione is sourced from PubChem (CID 20621993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).