hexane-1,2-diol;hexane-1,2,6-triol

C12H28O5 — CID 22728671

IUPAChexane-1,2-diol;hexane-1,2,6-triol
SMILESCCCCC(O)CO.OCCCCC(O)CO
InChIInChI=1S/C6H14O3.C6H14O2/c7-4-2-1-3-6(9)5-8;1-2-3-4-6(8)5-7/h6-9H,1-5H2;6-8H,2-5H2,1H3
InChIKeyVNJJOSOIDOYBKO-UHFFFAOYSA-N
MW252.35 g/mol
LogP0.03
Rot. Bonds9

About hexane-1,2-diol;hexane-1,2,6-triol

hexane-1,2-diol;hexane-1,2,6-triol (PubChem CID 22728671) has the molecular formula C12H28O5 and a molecular weight of 252.35 g/mol. Its IUPAC name is hexane-1,2-diol;hexane-1,2,6-triol.

Molecular Properties

Compound Namehexane-1,2-diol;hexane-1,2,6-triol
PubChem CID22728671
Molecular FormulaC12H28O5
Molecular Weight252.35 g/mol
Exact Mass252.19
IUPAC Namehexane-1,2-diol;hexane-1,2,6-triol
SMILESCCCCC(O)CO.OCCCCC(O)CO
InChIInChI=1S/C6H14O3.C6H14O2/c7-4-2-1-3-6(9)5-8;1-2-3-4-6(8)5-7/h6-9H,1-5H2;6-8H,2-5H2,1H3
InChIKeyVNJJOSOIDOYBKO-UHFFFAOYSA-N
XLogP0.03
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

decane-1,10-diol;nonane-1,2-diol
CID 174889231
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
triacontane-1,2-diol
CID 19770548
(2R)-nonadecane-1,2-diol
CID 124511707
octane-1,2-diol
CID 159791136
tricosane-1,2-diol
CID 42607324
hexane-1,1-diol;hexane-1,2-diol
CID 158152715
icosane-1,9-diol
CID 22758044
heptadecane-1,7-diol
CID 130297854
tridecane-1,5-diol
CID 15587437
docosane-1,11-diol
CID 54487610

Frequently Asked Questions

What is the IUPAC name of hexane-1,2-diol;hexane-1,2,6-triol?
The IUPAC name of hexane-1,2-diol;hexane-1,2,6-triol (CID 22728671) is hexane-1,2-diol;hexane-1,2,6-triol.
What is the SMILES notation for hexane-1,2-diol;hexane-1,2,6-triol?
The canonical SMILES for hexane-1,2-diol;hexane-1,2,6-triol is CCCCC(O)CO.OCCCCC(O)CO.
What is the InChIKey of hexane-1,2-diol;hexane-1,2,6-triol?
The InChIKey is VNJJOSOIDOYBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C6H14O2/c7-4-2-1-3-6(9)5-8;1-2-3-4-6(8)5-7/h6-9H,1-5H2;6-8H,2-5H2,1H3.
What are the key properties of hexane-1,2-diol;hexane-1,2,6-triol?
hexane-1,2-diol;hexane-1,2,6-triol has a molecular weight of 252.35 g/mol, XLogP of 0.03, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,2-diol;hexane-1,2,6-triol is sourced from PubChem (CID 22728671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).