1-phenylbutane-1,3-dione

C10H10O2 — CID 7166

IUPAC1-phenylbutane-1,3-dione
SMILESCC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyCVBUKMMMRLOKQR-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.85
Rot. Bonds3

About 1-phenylbutane-1,3-dione

1-phenylbutane-1,3-dione (PubChem CID 7166) has the molecular formula C10H10O2 and a molecular weight of 162.19 g/mol. Its IUPAC name is 1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name1-phenylbutane-1,3-dione
PubChem CID7166
Molecular FormulaC10H10O2
Molecular Weight162.19 g/mol
Exact Mass162.07
IUPAC Name1-phenylbutane-1,3-dione
SMILESCC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyCVBUKMMMRLOKQR-UHFFFAOYSA-N
XLogP1.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.85
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 1-phenylbutane-1,3-dione?
The IUPAC name of 1-phenylbutane-1,3-dione (CID 7166) is 1-phenylbutane-1,3-dione.
What is the SMILES notation for 1-phenylbutane-1,3-dione?
The canonical SMILES for 1-phenylbutane-1,3-dione is CC(=O)CC(=O)c1ccccc1.
What is the InChIKey of 1-phenylbutane-1,3-dione?
The InChIKey is CVBUKMMMRLOKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 1-phenylbutane-1,3-dione?
1-phenylbutane-1,3-dione has a molecular weight of 162.19 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbutane-1,3-dione is sourced from PubChem (CID 7166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).