hexane-1,3-diol;hydrochloride

C6H15ClO2 — CID 141150111

IUPAChexane-1,3-diol;hydrochloride
SMILESCCCC(O)CCO.Cl
InChIInChI=1S/C6H14O2.ClH/c1-2-3-6(8)4-5-7;/h6-8H,2-5H2,1H3;1H
InChIKeyNDGAPOCPCUAVQO-UHFFFAOYSA-N
MW154.64 g/mol
LogP0.95
Rot. Bonds4

About hexane-1,3-diol;hydrochloride

hexane-1,3-diol;hydrochloride (PubChem CID 141150111) has the molecular formula C6H15ClO2 and a molecular weight of 154.64 g/mol. Its IUPAC name is hexane-1,3-diol;hydrochloride.

Molecular Properties

Compound Namehexane-1,3-diol;hydrochloride
PubChem CID141150111
Molecular FormulaC6H15ClO2
Molecular Weight154.64 g/mol
Exact Mass154.08
IUPAC Namehexane-1,3-diol;hydrochloride
SMILESCCCC(O)CCO.Cl
InChIInChI=1S/C6H14O2.ClH/c1-2-3-6(8)4-5-7;/h6-8H,2-5H2,1H3;1H
InChIKeyNDGAPOCPCUAVQO-UHFFFAOYSA-N
XLogP0.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.64
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze hexane-1,3-diol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetrakis(hexane-1,3-diol);titanium
CID 173060887
ethane-1,2-diol;octan-4-ol
CID 174867706
tetradecane-1,11-diol
CID 11390599
(4R,8R)-undecane-4,8-diol
CID 101372142
hexan-3-ol
CID 12178
octane-1,3,4,5-tetrol
CID 18506400
hexane-1,1,4,6-tetrol
CID 56633159
hexan-3-ol;λ2-plumbane
CID 174675580
5-(diethylamino)pentane-1,3-diol
CID 87982279
(5R,7S)-decane-1,5,7-triol
CID 15527708
5-ethoxypentane-1,3-diol
CID 87719157
1-(3-hydroxyhexylamino)hexan-3-ol
CID 19936302

Frequently Asked Questions

What is the IUPAC name of hexane-1,3-diol;hydrochloride?
The IUPAC name of hexane-1,3-diol;hydrochloride (CID 141150111) is hexane-1,3-diol;hydrochloride.
What is the SMILES notation for hexane-1,3-diol;hydrochloride?
The canonical SMILES for hexane-1,3-diol;hydrochloride is CCCC(O)CCO.Cl.
What is the InChIKey of hexane-1,3-diol;hydrochloride?
The InChIKey is NDGAPOCPCUAVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.ClH/c1-2-3-6(8)4-5-7;/h6-8H,2-5H2,1H3;1H.
What are the key properties of hexane-1,3-diol;hydrochloride?
hexane-1,3-diol;hydrochloride has a molecular weight of 154.64 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,3-diol;hydrochloride is sourced from PubChem (CID 141150111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).