3-chloro-3-(2-hydroxyethyl)pentane-2,4-dione

C7H11ClO3 — CID 130026661

IUPAC3-chloro-3-(2-hydroxyethyl)pentane-2,4-dione
SMILESCC(=O)C(Cl)(CCO)C(C)=O
InChIInChI=1S/C7H11ClO3/c1-5(10)7(8,3-4-9)6(2)11/h9H,3-4H2,1-2H3
InChIKeyJVNNUVIIMPOVKM-UHFFFAOYSA-N
MW178.61 g/mol
LogP0.52
Rot. Bonds4

About 3-chloro-3-(2-hydroxyethyl)pentane-2,4-dione

3-chloro-3-(2-hydroxyethyl)pentane-2,4-dione (PubChem CID 130026661) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is 3-chloro-3-(2-hydroxyethyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-chloro-3-(2-hydroxyethyl)pentane-2,4-dione
PubChem CID130026661
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Name3-chloro-3-(2-hydroxyethyl)pentane-2,4-dione
SMILESCC(=O)C(Cl)(CCO)C(C)=O
InChIInChI=1S/C7H11ClO3/c1-5(10)7(8,3-4-9)6(2)11/h9H,3-4H2,1-2H3
InChIKeyJVNNUVIIMPOVKM-UHFFFAOYSA-N
XLogP0.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-chloro-3-(2-hydroxyethyl)pentane-2,4-dione?
The IUPAC name of 3-chloro-3-(2-hydroxyethyl)pentane-2,4-dione (CID 130026661) is 3-chloro-3-(2-hydroxyethyl)pentane-2,4-dione.
What is the SMILES notation for 3-chloro-3-(2-hydroxyethyl)pentane-2,4-dione?
The canonical SMILES for 3-chloro-3-(2-hydroxyethyl)pentane-2,4-dione is CC(=O)C(Cl)(CCO)C(C)=O.
What is the InChIKey of 3-chloro-3-(2-hydroxyethyl)pentane-2,4-dione?
The InChIKey is JVNNUVIIMPOVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-5(10)7(8,3-4-9)6(2)11/h9H,3-4H2,1-2H3.
What are the key properties of 3-chloro-3-(2-hydroxyethyl)pentane-2,4-dione?
3-chloro-3-(2-hydroxyethyl)pentane-2,4-dione has a molecular weight of 178.61 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(2-hydroxyethyl)pentane-2,4-dione is sourced from PubChem (CID 130026661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).