1-[4-(1-hydroxyethyl)phenyl]pentane-1,2-dione

C13H16O3 — CID 90749166

IUPAC1-[4-(1-hydroxyethyl)phenyl]pentane-1,2-dione
SMILESCCCC(=O)C(=O)c1ccc(C(C)O)cc1
InChIInChI=1S/C13H16O3/c1-3-4-12(15)13(16)11-7-5-10(6-8-11)9(2)14/h5-9,14H,3-4H2,1-2H3
InChIKeyHOZINCICPJPSBH-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.29
Rot. Bonds5

About 1-[4-(1-hydroxyethyl)phenyl]pentane-1,2-dione

1-[4-(1-hydroxyethyl)phenyl]pentane-1,2-dione (PubChem CID 90749166) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-[4-(1-hydroxyethyl)phenyl]pentane-1,2-dione.

Molecular Properties

Compound Name1-[4-(1-hydroxyethyl)phenyl]pentane-1,2-dione
PubChem CID90749166
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-[4-(1-hydroxyethyl)phenyl]pentane-1,2-dione
SMILESCCCC(=O)C(=O)c1ccc(C(C)O)cc1
InChIInChI=1S/C13H16O3/c1-3-4-12(15)13(16)11-7-5-10(6-8-11)9(2)14/h5-9,14H,3-4H2,1-2H3
InChIKeyHOZINCICPJPSBH-UHFFFAOYSA-N
XLogP2.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-hydroxyethyl)phenyl]pentane-1,2-dione?
The IUPAC name of 1-[4-(1-hydroxyethyl)phenyl]pentane-1,2-dione (CID 90749166) is 1-[4-(1-hydroxyethyl)phenyl]pentane-1,2-dione.
What is the SMILES notation for 1-[4-(1-hydroxyethyl)phenyl]pentane-1,2-dione?
The canonical SMILES for 1-[4-(1-hydroxyethyl)phenyl]pentane-1,2-dione is CCCC(=O)C(=O)c1ccc(C(C)O)cc1.
What is the InChIKey of 1-[4-(1-hydroxyethyl)phenyl]pentane-1,2-dione?
The InChIKey is HOZINCICPJPSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-4-12(15)13(16)11-7-5-10(6-8-11)9(2)14/h5-9,14H,3-4H2,1-2H3.
What are the key properties of 1-[4-(1-hydroxyethyl)phenyl]pentane-1,2-dione?
1-[4-(1-hydroxyethyl)phenyl]pentane-1,2-dione has a molecular weight of 220.27 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-hydroxyethyl)phenyl]pentane-1,2-dione is sourced from PubChem (CID 90749166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).