2-butylcyclopentane-1,3-dione

C9H14O2 — CID 574493

IUPAC2-butylcyclopentane-1,3-dione
SMILESCCCCC1C(=O)CCC1=O
InChIInChI=1S/C9H14O2/c1-2-3-4-7-8(10)5-6-9(7)11/h7H,2-6H2,1H3
InChIKeyJEYFVOIANPSMJO-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.72
Rot. Bonds3

About 2-butylcyclopentane-1,3-dione

2-butylcyclopentane-1,3-dione (PubChem CID 574493) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-butylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-butylcyclopentane-1,3-dione
PubChem CID574493
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2-butylcyclopentane-1,3-dione
SMILESCCCCC1C(=O)CCC1=O
InChIInChI=1S/C9H14O2/c1-2-3-4-7-8(10)5-6-9(7)11/h7H,2-6H2,1H3
InChIKeyJEYFVOIANPSMJO-UHFFFAOYSA-N
XLogP1.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-butylcyclopentane-1,3-dione?
The IUPAC name of 2-butylcyclopentane-1,3-dione (CID 574493) is 2-butylcyclopentane-1,3-dione.
What is the SMILES notation for 2-butylcyclopentane-1,3-dione?
The canonical SMILES for 2-butylcyclopentane-1,3-dione is CCCCC1C(=O)CCC1=O.
What is the InChIKey of 2-butylcyclopentane-1,3-dione?
The InChIKey is JEYFVOIANPSMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-3-4-7-8(10)5-6-9(7)11/h7H,2-6H2,1H3.
What are the key properties of 2-butylcyclopentane-1,3-dione?
2-butylcyclopentane-1,3-dione has a molecular weight of 154.21 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylcyclopentane-1,3-dione is sourced from PubChem (CID 574493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).