hexan-1-ol;hydrate;hydrochloride

C6H17ClO2 — CID 86720799

IUPAChexan-1-ol;hydrate;hydrochloride
SMILESCCCCCCO.Cl.O
InChIInChI=1S/C6H14O.ClH.H2O/c1-2-3-4-5-6-7;;/h7H,2-6H2,1H3;1H;1H2
InChIKeyJEQUTOOSGROKOU-UHFFFAOYSA-N
MW156.65 g/mol
LogP1.16
Rot. Bonds4

About hexan-1-ol;hydrate;hydrochloride

hexan-1-ol;hydrate;hydrochloride (PubChem CID 86720799) has the molecular formula C6H17ClO2 and a molecular weight of 156.65 g/mol. Its IUPAC name is hexan-1-ol;hydrate;hydrochloride.

Molecular Properties

Compound Namehexan-1-ol;hydrate;hydrochloride
PubChem CID86720799
Molecular FormulaC6H17ClO2
Molecular Weight156.65 g/mol
Exact Mass156.09
IUPAC Namehexan-1-ol;hydrate;hydrochloride
SMILESCCCCCCO.Cl.O
InChIInChI=1S/C6H14O.ClH.H2O/c1-2-3-4-5-6-7;;/h7H,2-6H2,1H3;1H;1H2
InChIKeyJEQUTOOSGROKOU-UHFFFAOYSA-N
XLogP1.16
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.65
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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bis(hexan-1-ol);zirconium;dihydrate
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octan-1-ol;pentane-1,5-diol
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hexadecane;hexadecan-1-ol
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heptan-1-ol;nonan-1-ol
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decane-1,10-diol;heptan-1-ol;nonan-1-ol;pentan-1-ol;tridecan-1-ol
CID 159582596
nonadecakis(heptane);nonan-1-ol
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heptatriacontan-1-ol
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Frequently Asked Questions

What is the IUPAC name of hexan-1-ol;hydrate;hydrochloride?
The IUPAC name of hexan-1-ol;hydrate;hydrochloride (CID 86720799) is hexan-1-ol;hydrate;hydrochloride.
What is the SMILES notation for hexan-1-ol;hydrate;hydrochloride?
The canonical SMILES for hexan-1-ol;hydrate;hydrochloride is CCCCCCO.Cl.O.
What is the InChIKey of hexan-1-ol;hydrate;hydrochloride?
The InChIKey is JEQUTOOSGROKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.ClH.H2O/c1-2-3-4-5-6-7;;/h7H,2-6H2,1H3;1H;1H2.
What are the key properties of hexan-1-ol;hydrate;hydrochloride?
hexan-1-ol;hydrate;hydrochloride has a molecular weight of 156.65 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-1-ol;hydrate;hydrochloride is sourced from PubChem (CID 86720799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).