3,3-dimethyl-2,5-bis(2-oxopropyl)cyclopentan-1-one

C13H20O3 — CID 539981

IUPAC3,3-dimethyl-2,5-bis(2-oxopropyl)cyclopentan-1-one
SMILESCC(=O)CC1CC(C)(C)C(CC(C)=O)C1=O
InChIInChI=1S/C13H20O3/c1-8(14)5-10-7-13(3,4)11(12(10)16)6-9(2)15/h10-11H,5-7H2,1-4H3
InChIKeyUEJCCXZLEXEDSO-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.18
Rot. Bonds4

About 3,3-dimethyl-2,5-bis(2-oxopropyl)cyclopentan-1-one

3,3-dimethyl-2,5-bis(2-oxopropyl)cyclopentan-1-one (PubChem CID 539981) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3,3-dimethyl-2,5-bis(2-oxopropyl)cyclopentan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-2,5-bis(2-oxopropyl)cyclopentan-1-one
PubChem CID539981
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3,3-dimethyl-2,5-bis(2-oxopropyl)cyclopentan-1-one
SMILESCC(=O)CC1CC(C)(C)C(CC(C)=O)C1=O
InChIInChI=1S/C13H20O3/c1-8(14)5-10-7-13(3,4)11(12(10)16)6-9(2)15/h10-11H,5-7H2,1-4H3
InChIKeyUEJCCXZLEXEDSO-UHFFFAOYSA-N
XLogP2.18
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2,5-bis(2-oxopropyl)cyclopentan-1-one?
The IUPAC name of 3,3-dimethyl-2,5-bis(2-oxopropyl)cyclopentan-1-one (CID 539981) is 3,3-dimethyl-2,5-bis(2-oxopropyl)cyclopentan-1-one.
What is the SMILES notation for 3,3-dimethyl-2,5-bis(2-oxopropyl)cyclopentan-1-one?
The canonical SMILES for 3,3-dimethyl-2,5-bis(2-oxopropyl)cyclopentan-1-one is CC(=O)CC1CC(C)(C)C(CC(C)=O)C1=O.
What is the InChIKey of 3,3-dimethyl-2,5-bis(2-oxopropyl)cyclopentan-1-one?
The InChIKey is UEJCCXZLEXEDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-8(14)5-10-7-13(3,4)11(12(10)16)6-9(2)15/h10-11H,5-7H2,1-4H3.
What are the key properties of 3,3-dimethyl-2,5-bis(2-oxopropyl)cyclopentan-1-one?
3,3-dimethyl-2,5-bis(2-oxopropyl)cyclopentan-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2,5-bis(2-oxopropyl)cyclopentan-1-one is sourced from PubChem (CID 539981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).