3-acetyl-3-pentylpentane-2,4-dione

C12H20O3 — CID 54133366

IUPAC3-acetyl-3-pentylpentane-2,4-dione
SMILESCCCCCC(C(C)=O)(C(C)=O)C(C)=O
InChIInChI=1S/C12H20O3/c1-5-6-7-8-12(9(2)13,10(3)14)11(4)15/h5-8H2,1-4H3
InChIKeyNVXTVRJUVRJDOG-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.32
Rot. Bonds7

About 3-acetyl-3-pentylpentane-2,4-dione

3-acetyl-3-pentylpentane-2,4-dione (PubChem CID 54133366) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-acetyl-3-pentylpentane-2,4-dione.

Molecular Properties

Compound Name3-acetyl-3-pentylpentane-2,4-dione
PubChem CID54133366
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-acetyl-3-pentylpentane-2,4-dione
SMILESCCCCCC(C(C)=O)(C(C)=O)C(C)=O
InChIInChI=1S/C12H20O3/c1-5-6-7-8-12(9(2)13,10(3)14)11(4)15/h5-8H2,1-4H3
InChIKeyNVXTVRJUVRJDOG-UHFFFAOYSA-N
XLogP2.32
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-pentylpentane-2,4-dione?
The IUPAC name of 3-acetyl-3-pentylpentane-2,4-dione (CID 54133366) is 3-acetyl-3-pentylpentane-2,4-dione.
What is the SMILES notation for 3-acetyl-3-pentylpentane-2,4-dione?
The canonical SMILES for 3-acetyl-3-pentylpentane-2,4-dione is CCCCCC(C(C)=O)(C(C)=O)C(C)=O.
What is the InChIKey of 3-acetyl-3-pentylpentane-2,4-dione?
The InChIKey is NVXTVRJUVRJDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-6-7-8-12(9(2)13,10(3)14)11(4)15/h5-8H2,1-4H3.
What are the key properties of 3-acetyl-3-pentylpentane-2,4-dione?
3-acetyl-3-pentylpentane-2,4-dione has a molecular weight of 212.29 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-pentylpentane-2,4-dione is sourced from PubChem (CID 54133366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).