1-chloro-6-hydroxyhexane-2,3-dione

C6H9ClO3 — CID 87706057

IUPAC1-chloro-6-hydroxyhexane-2,3-dione
SMILESO=C(CCl)C(=O)CCCO
InChIInChI=1S/C6H9ClO3/c7-4-6(10)5(9)2-1-3-8/h8H,1-4H2
InChIKeyJXECPPWUVRPFMH-UHFFFAOYSA-N
MW164.59 g/mol
LogP0.14
Rot. Bonds5

About 1-chloro-6-hydroxyhexane-2,3-dione

1-chloro-6-hydroxyhexane-2,3-dione (PubChem CID 87706057) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is 1-chloro-6-hydroxyhexane-2,3-dione.

Molecular Properties

Compound Name1-chloro-6-hydroxyhexane-2,3-dione
PubChem CID87706057
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Name1-chloro-6-hydroxyhexane-2,3-dione
SMILESO=C(CCl)C(=O)CCCO
InChIInChI=1S/C6H9ClO3/c7-4-6(10)5(9)2-1-3-8/h8H,1-4H2
InChIKeyJXECPPWUVRPFMH-UHFFFAOYSA-N
XLogP0.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-hydroxyhexane-2,3-dione?
The IUPAC name of 1-chloro-6-hydroxyhexane-2,3-dione (CID 87706057) is 1-chloro-6-hydroxyhexane-2,3-dione.
What is the SMILES notation for 1-chloro-6-hydroxyhexane-2,3-dione?
The canonical SMILES for 1-chloro-6-hydroxyhexane-2,3-dione is O=C(CCl)C(=O)CCCO.
What is the InChIKey of 1-chloro-6-hydroxyhexane-2,3-dione?
The InChIKey is JXECPPWUVRPFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3/c7-4-6(10)5(9)2-1-3-8/h8H,1-4H2.
What are the key properties of 1-chloro-6-hydroxyhexane-2,3-dione?
1-chloro-6-hydroxyhexane-2,3-dione has a molecular weight of 164.59 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-hydroxyhexane-2,3-dione is sourced from PubChem (CID 87706057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).