1,1-dichloro-5-hydroxyhexan-3-one

C6H10Cl2O2 — CID 91589454

IUPAC1,1-dichloro-5-hydroxyhexan-3-one
SMILESCC(O)CC(=O)CC(Cl)Cl
InChIInChI=1S/C6H10Cl2O2/c1-4(9)2-5(10)3-6(7)8/h4,6,9H,2-3H2,1H3
InChIKeyNFIMCMVFKPSZEY-UHFFFAOYSA-N
MW185.05 g/mol
LogP1.52
Rot. Bonds4

About 1,1-dichloro-5-hydroxyhexan-3-one

1,1-dichloro-5-hydroxyhexan-3-one (PubChem CID 91589454) has the molecular formula C6H10Cl2O2 and a molecular weight of 185.05 g/mol. Its IUPAC name is 1,1-dichloro-5-hydroxyhexan-3-one.

Molecular Properties

Compound Name1,1-dichloro-5-hydroxyhexan-3-one
PubChem CID91589454
Molecular FormulaC6H10Cl2O2
Molecular Weight185.05 g/mol
Exact Mass184.01
IUPAC Name1,1-dichloro-5-hydroxyhexan-3-one
SMILESCC(O)CC(=O)CC(Cl)Cl
InChIInChI=1S/C6H10Cl2O2/c1-4(9)2-5(10)3-6(7)8/h4,6,9H,2-3H2,1H3
InChIKeyNFIMCMVFKPSZEY-UHFFFAOYSA-N
XLogP1.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.05
LogP ≤ 51.52
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 1,1-dichloro-5-hydroxyhexan-3-one?
The IUPAC name of 1,1-dichloro-5-hydroxyhexan-3-one (CID 91589454) is 1,1-dichloro-5-hydroxyhexan-3-one.
What is the SMILES notation for 1,1-dichloro-5-hydroxyhexan-3-one?
The canonical SMILES for 1,1-dichloro-5-hydroxyhexan-3-one is CC(O)CC(=O)CC(Cl)Cl.
What is the InChIKey of 1,1-dichloro-5-hydroxyhexan-3-one?
The InChIKey is NFIMCMVFKPSZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl2O2/c1-4(9)2-5(10)3-6(7)8/h4,6,9H,2-3H2,1H3.
What are the key properties of 1,1-dichloro-5-hydroxyhexan-3-one?
1,1-dichloro-5-hydroxyhexan-3-one has a molecular weight of 185.05 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-5-hydroxyhexan-3-one is sourced from PubChem (CID 91589454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).