4-(oxan-4-ylmethyl)cyclopentane-1,3-dione

C11H16O3 — CID 141435621

IUPAC4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
SMILESO=C1CC(=O)C(CC2CCOCC2)C1
InChIInChI=1S/C11H16O3/c12-10-6-9(11(13)7-10)5-8-1-3-14-4-2-8/h8-9H,1-7H2
InChIKeyLVODOFJOSCBUND-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.35
Rot. Bonds2

About 4-(oxan-4-ylmethyl)cyclopentane-1,3-dione

4-(oxan-4-ylmethyl)cyclopentane-1,3-dione (PubChem CID 141435621) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-(oxan-4-ylmethyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
PubChem CID141435621
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
SMILESO=C1CC(=O)C(CC2CCOCC2)C1
InChIInChI=1S/C11H16O3/c12-10-6-9(11(13)7-10)5-8-1-3-14-4-2-8/h8-9H,1-7H2
InChIKeyLVODOFJOSCBUND-UHFFFAOYSA-N
XLogP1.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.35
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 4-(oxan-4-ylmethyl)cyclopentane-1,3-dione?
The IUPAC name of 4-(oxan-4-ylmethyl)cyclopentane-1,3-dione (CID 141435621) is 4-(oxan-4-ylmethyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-(oxan-4-ylmethyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-(oxan-4-ylmethyl)cyclopentane-1,3-dione is O=C1CC(=O)C(CC2CCOCC2)C1.
What is the InChIKey of 4-(oxan-4-ylmethyl)cyclopentane-1,3-dione?
The InChIKey is LVODOFJOSCBUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c12-10-6-9(11(13)7-10)5-8-1-3-14-4-2-8/h8-9H,1-7H2.
What are the key properties of 4-(oxan-4-ylmethyl)cyclopentane-1,3-dione?
4-(oxan-4-ylmethyl)cyclopentane-1,3-dione has a molecular weight of 196.25 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylmethyl)cyclopentane-1,3-dione is sourced from PubChem (CID 141435621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).