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

C12H18O3 — CID 25171983

IUPAC2-(3-oxobutyl)-2-propylcyclopentane-1,3-dione
SMILESCCCC1(CCC(C)=O)C(=O)CCC1=O
InChIInChI=1S/C12H18O3/c1-3-7-12(8-6-9(2)13)10(14)4-5-11(12)15/h3-8H2,1-2H3
InChIKeyPIBBRJQOHWCNAE-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.07
Rot. Bonds5

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

2-(3-oxobutyl)-2-propylcyclopentane-1,3-dione (PubChem CID 25171983) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-(3-oxobutyl)-2-propylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-(3-oxobutyl)-2-propylcyclopentane-1,3-dione
PubChem CID25171983
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-(3-oxobutyl)-2-propylcyclopentane-1,3-dione
SMILESCCCC1(CCC(C)=O)C(=O)CCC1=O
InChIInChI=1S/C12H18O3/c1-3-7-12(8-6-9(2)13)10(14)4-5-11(12)15/h3-8H2,1-2H3
InChIKeyPIBBRJQOHWCNAE-UHFFFAOYSA-N
XLogP2.07
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.07
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)-2-propylcyclopentane-1,3-dione?
The IUPAC name of 2-(3-oxobutyl)-2-propylcyclopentane-1,3-dione (CID 25171983) is 2-(3-oxobutyl)-2-propylcyclopentane-1,3-dione.
What is the SMILES notation for 2-(3-oxobutyl)-2-propylcyclopentane-1,3-dione?
The canonical SMILES for 2-(3-oxobutyl)-2-propylcyclopentane-1,3-dione is CCCC1(CCC(C)=O)C(=O)CCC1=O.
What is the InChIKey of 2-(3-oxobutyl)-2-propylcyclopentane-1,3-dione?
The InChIKey is PIBBRJQOHWCNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-7-12(8-6-9(2)13)10(14)4-5-11(12)15/h3-8H2,1-2H3.
What are the key properties of 2-(3-oxobutyl)-2-propylcyclopentane-1,3-dione?
2-(3-oxobutyl)-2-propylcyclopentane-1,3-dione has a molecular weight of 210.27 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutyl)-2-propylcyclopentane-1,3-dione is sourced from PubChem (CID 25171983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).