octane-2,3-diol;hydrochloride

C8H19ClO2 — CID 175007054

IUPACoctane-2,3-diol;hydrochloride
SMILESCCCCCC(O)C(C)O.Cl
InChIInChI=1S/C8H18O2.ClH/c1-3-4-5-6-8(10)7(2)9;/h7-10H,3-6H2,1-2H3;1H
InChIKeyZADWXDBCUWHWTN-UHFFFAOYSA-N
MW182.69 g/mol
LogP1.73
Rot. Bonds5

About octane-2,3-diol;hydrochloride

octane-2,3-diol;hydrochloride (PubChem CID 175007054) has the molecular formula C8H19ClO2 and a molecular weight of 182.69 g/mol. Its IUPAC name is octane-2,3-diol;hydrochloride.

Molecular Properties

Compound Nameoctane-2,3-diol;hydrochloride
PubChem CID175007054
Molecular FormulaC8H19ClO2
Molecular Weight182.69 g/mol
Exact Mass182.11
IUPAC Nameoctane-2,3-diol;hydrochloride
SMILESCCCCCC(O)C(C)O.Cl
InChIInChI=1S/C8H18O2.ClH/c1-3-4-5-6-8(10)7(2)9;/h7-10H,3-6H2,1-2H3;1H
InChIKeyZADWXDBCUWHWTN-UHFFFAOYSA-N
XLogP1.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.69
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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acetic acid;pentadecane-2,3-diol
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CID 91509633
tridecane-2,3,4-triol
CID 90443062
(2S)-heptan-2-ol;hydrochloride
CID 141119609
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
hexane-2,3-diol
CID 159913798
7-methylhexadecan-8-ol
CID 122652609
16-methylheptadecane-7,8-diol
CID 118508542
8-methyltetradecan-7-ol
CID 88908615
pentadecane-4,5-diol
CID 103454846
heptadecane-2,5,6-triol
CID 90443080

Frequently Asked Questions

What is the IUPAC name of octane-2,3-diol;hydrochloride?
The IUPAC name of octane-2,3-diol;hydrochloride (CID 175007054) is octane-2,3-diol;hydrochloride.
What is the SMILES notation for octane-2,3-diol;hydrochloride?
The canonical SMILES for octane-2,3-diol;hydrochloride is CCCCCC(O)C(C)O.Cl.
What is the InChIKey of octane-2,3-diol;hydrochloride?
The InChIKey is ZADWXDBCUWHWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.ClH/c1-3-4-5-6-8(10)7(2)9;/h7-10H,3-6H2,1-2H3;1H.
What are the key properties of octane-2,3-diol;hydrochloride?
octane-2,3-diol;hydrochloride has a molecular weight of 182.69 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octane-2,3-diol;hydrochloride is sourced from PubChem (CID 175007054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).