1-chloro-5-hydroxypentan-3-one

C5H9ClO2 — CID 55301134

IUPAC1-chloro-5-hydroxypentan-3-one
SMILESO=C(CCO)CCCl
InChIInChI=1S/C5H9ClO2/c6-3-1-5(8)2-4-7/h7H,1-4H2
InChIKeyNLDWHJIINSOORI-UHFFFAOYSA-N
MW136.58 g/mol
LogP0.57
Rot. Bonds4

About 1-chloro-5-hydroxypentan-3-one

1-chloro-5-hydroxypentan-3-one (PubChem CID 55301134) has the molecular formula C5H9ClO2 and a molecular weight of 136.58 g/mol. Its IUPAC name is 1-chloro-5-hydroxypentan-3-one.

Molecular Properties

Compound Name1-chloro-5-hydroxypentan-3-one
PubChem CID55301134
Molecular FormulaC5H9ClO2
Molecular Weight136.58 g/mol
Exact Mass136.03
IUPAC Name1-chloro-5-hydroxypentan-3-one
SMILESO=C(CCO)CCCl
InChIInChI=1S/C5H9ClO2/c6-3-1-5(8)2-4-7/h7H,1-4H2
InChIKeyNLDWHJIINSOORI-UHFFFAOYSA-N
XLogP0.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-hydroxypentan-3-one?
The IUPAC name of 1-chloro-5-hydroxypentan-3-one (CID 55301134) is 1-chloro-5-hydroxypentan-3-one.
What is the SMILES notation for 1-chloro-5-hydroxypentan-3-one?
The canonical SMILES for 1-chloro-5-hydroxypentan-3-one is O=C(CCO)CCCl.
What is the InChIKey of 1-chloro-5-hydroxypentan-3-one?
The InChIKey is NLDWHJIINSOORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2/c6-3-1-5(8)2-4-7/h7H,1-4H2.
What are the key properties of 1-chloro-5-hydroxypentan-3-one?
1-chloro-5-hydroxypentan-3-one has a molecular weight of 136.58 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-hydroxypentan-3-one is sourced from PubChem (CID 55301134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).