6-chlorohexane-1,2-diol

C6H13ClO2 — CID 87399395

IUPAC6-chlorohexane-1,2-diol
SMILESOCC(O)CCCCCl
InChIInChI=1S/C6H13ClO2/c7-4-2-1-3-6(9)5-8/h6,8-9H,1-5H2
InChIKeyAFNCWTHDSLJPLI-UHFFFAOYSA-N
MW152.62 g/mol
LogP0.75
Rot. Bonds5

About 6-chlorohexane-1,2-diol

6-chlorohexane-1,2-diol (PubChem CID 87399395) has the molecular formula C6H13ClO2 and a molecular weight of 152.62 g/mol. Its IUPAC name is 6-chlorohexane-1,2-diol.

Molecular Properties

Compound Name6-chlorohexane-1,2-diol
PubChem CID87399395
Molecular FormulaC6H13ClO2
Molecular Weight152.62 g/mol
Exact Mass152.06
IUPAC Name6-chlorohexane-1,2-diol
SMILESOCC(O)CCCCCl
InChIInChI=1S/C6H13ClO2/c7-4-2-1-3-6(9)5-8/h6,8-9H,1-5H2
InChIKeyAFNCWTHDSLJPLI-UHFFFAOYSA-N
XLogP0.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.62
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dodecane-1,2,11,12-tetrol
CID 71392430
1-chloropentane;propane-1,2,3-triol
CID 175376833
(2R)-6-bromohexane-1,2-diol
CID 71426845
(2R)-nonadecane-1,2-diol
CID 124511707
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
triacontane-1,2-diol
CID 19770548
(2S)-24-methylpentacosane-1,2-diol
CID 162845743
octane-1,2-diol
CID 159791136
decane-1,2,8-triol
CID 88722169
tricosane-1,2-diol
CID 42607324
2-chloroethanol;propane-1,2,3-triol
CID 159289290

Frequently Asked Questions

What is the IUPAC name of 6-chlorohexane-1,2-diol?
The IUPAC name of 6-chlorohexane-1,2-diol (CID 87399395) is 6-chlorohexane-1,2-diol.
What is the SMILES notation for 6-chlorohexane-1,2-diol?
The canonical SMILES for 6-chlorohexane-1,2-diol is OCC(O)CCCCCl.
What is the InChIKey of 6-chlorohexane-1,2-diol?
The InChIKey is AFNCWTHDSLJPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClO2/c7-4-2-1-3-6(9)5-8/h6,8-9H,1-5H2.
What are the key properties of 6-chlorohexane-1,2-diol?
6-chlorohexane-1,2-diol has a molecular weight of 152.62 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexane-1,2-diol is sourced from PubChem (CID 87399395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).