5-(1,4-dimethylcyclohexyl)-11-oxabicyclo[7.3.1]tridecane-10,12-dione

C20H32O3 — CID 130412603

IUPAC5-(1,4-dimethylcyclohexyl)-11-oxabicyclo[7.3.1]tridecane-10,12-dione
SMILESCC1CCC(C)(C2CCCC3CC(CCC2)C(=O)OC3=O)CC1
InChIInChI=1S/C20H32O3/c1-14-9-11-20(2,12-10-14)17-7-3-5-15-13-16(6-4-8-17)19(22)23-18(15)21/h14-17H,3-13H2,1-2H3
InChIKeyBEFLZNUEYBOLBS-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.88
Rot. Bonds1

About 5-(1,4-dimethylcyclohexyl)-11-oxabicyclo[7.3.1]tridecane-10,12-dione

5-(1,4-dimethylcyclohexyl)-11-oxabicyclo[7.3.1]tridecane-10,12-dione (PubChem CID 130412603) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 5-(1,4-dimethylcyclohexyl)-11-oxabicyclo[7.3.1]tridecane-10,12-dione.

Molecular Properties

Compound Name5-(1,4-dimethylcyclohexyl)-11-oxabicyclo[7.3.1]tridecane-10,12-dione
PubChem CID130412603
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name5-(1,4-dimethylcyclohexyl)-11-oxabicyclo[7.3.1]tridecane-10,12-dione
SMILESCC1CCC(C)(C2CCCC3CC(CCC2)C(=O)OC3=O)CC1
InChIInChI=1S/C20H32O3/c1-14-9-11-20(2,12-10-14)17-7-3-5-15-13-16(6-4-8-17)19(22)23-18(15)21/h14-17H,3-13H2,1-2H3
InChIKeyBEFLZNUEYBOLBS-UHFFFAOYSA-N
XLogP4.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.88
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 5-(1,4-dimethylcyclohexyl)-11-oxabicyclo[7.3.1]tridecane-10,12-dione?
The IUPAC name of 5-(1,4-dimethylcyclohexyl)-11-oxabicyclo[7.3.1]tridecane-10,12-dione (CID 130412603) is 5-(1,4-dimethylcyclohexyl)-11-oxabicyclo[7.3.1]tridecane-10,12-dione.
What is the SMILES notation for 5-(1,4-dimethylcyclohexyl)-11-oxabicyclo[7.3.1]tridecane-10,12-dione?
The canonical SMILES for 5-(1,4-dimethylcyclohexyl)-11-oxabicyclo[7.3.1]tridecane-10,12-dione is CC1CCC(C)(C2CCCC3CC(CCC2)C(=O)OC3=O)CC1.
What is the InChIKey of 5-(1,4-dimethylcyclohexyl)-11-oxabicyclo[7.3.1]tridecane-10,12-dione?
The InChIKey is BEFLZNUEYBOLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-14-9-11-20(2,12-10-14)17-7-3-5-15-13-16(6-4-8-17)19(22)23-18(15)21/h14-17H,3-13H2,1-2H3.
What are the key properties of 5-(1,4-dimethylcyclohexyl)-11-oxabicyclo[7.3.1]tridecane-10,12-dione?
5-(1,4-dimethylcyclohexyl)-11-oxabicyclo[7.3.1]tridecane-10,12-dione has a molecular weight of 320.47 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dimethylcyclohexyl)-11-oxabicyclo[7.3.1]tridecane-10,12-dione is sourced from PubChem (CID 130412603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).