2-(3-oxobutyl)cyclopentane-1,3-dione

C9H12O3 — CID 56723776

IUPAC2-(3-oxobutyl)cyclopentane-1,3-dione
SMILESCC(=O)CCC1C(=O)CCC1=O
InChIInChI=1S/C9H12O3/c1-6(10)2-3-7-8(11)4-5-9(7)12/h7H,2-5H2,1H3
InChIKeyXRLGHWYZNGYZOW-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.90
Rot. Bonds3

About 2-(3-oxobutyl)cyclopentane-1,3-dione

2-(3-oxobutyl)cyclopentane-1,3-dione (PubChem CID 56723776) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-(3-oxobutyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-(3-oxobutyl)cyclopentane-1,3-dione
PubChem CID56723776
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-(3-oxobutyl)cyclopentane-1,3-dione
SMILESCC(=O)CCC1C(=O)CCC1=O
InChIInChI=1S/C9H12O3/c1-6(10)2-3-7-8(11)4-5-9(7)12/h7H,2-5H2,1H3
InChIKeyXRLGHWYZNGYZOW-UHFFFAOYSA-N
XLogP0.90
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.90
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 2-(3-oxobutyl)cyclopentane-1,3-dione?
The IUPAC name of 2-(3-oxobutyl)cyclopentane-1,3-dione (CID 56723776) is 2-(3-oxobutyl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-(3-oxobutyl)cyclopentane-1,3-dione?
The canonical SMILES for 2-(3-oxobutyl)cyclopentane-1,3-dione is CC(=O)CCC1C(=O)CCC1=O.
What is the InChIKey of 2-(3-oxobutyl)cyclopentane-1,3-dione?
The InChIKey is XRLGHWYZNGYZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6(10)2-3-7-8(11)4-5-9(7)12/h7H,2-5H2,1H3.
What are the key properties of 2-(3-oxobutyl)cyclopentane-1,3-dione?
2-(3-oxobutyl)cyclopentane-1,3-dione has a molecular weight of 168.19 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutyl)cyclopentane-1,3-dione is sourced from PubChem (CID 56723776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).