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

C12H28O5 — CID 157140368

IUPAChexane-1,6-diol;hexane-1,1,1-triol
SMILESCCCCCC(O)(O)O.OCCCCCCO
InChIInChI=1S/C6H14O3.C6H14O2/c1-2-3-4-5-6(7,8)9;7-5-3-1-2-4-6-8/h7-9H,2-5H2,1H3;7-8H,1-6H2
InChIKeyAKCVDCXHMUUGRL-UHFFFAOYSA-N
MW252.35 g/mol
LogP0.73
Rot. Bonds9

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

hexane-1,6-diol;hexane-1,1,1-triol (PubChem CID 157140368) has the molecular formula C12H28O5 and a molecular weight of 252.35 g/mol. Its IUPAC name is hexane-1,6-diol;hexane-1,1,1-triol.

Molecular Properties

Compound Namehexane-1,6-diol;hexane-1,1,1-triol
PubChem CID157140368
Molecular FormulaC12H28O5
Molecular Weight252.35 g/mol
Exact Mass252.19
IUPAC Namehexane-1,6-diol;hexane-1,1,1-triol
SMILESCCCCCC(O)(O)O.OCCCCCCO
InChIInChI=1S/C6H14O3.C6H14O2/c1-2-3-4-5-6(7,8)9;7-5-3-1-2-4-6-8/h7-9H,2-5H2,1H3;7-8H,1-6H2
InChIKeyAKCVDCXHMUUGRL-UHFFFAOYSA-N
XLogP0.73
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 ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

triacontane-1,1,1-triol
CID 87376487
dodecane-1,1,1-triol
CID 22412604
hexadecane-1,1,1-triol;hydrobromide
CID 174918449
4-decyltetradecane-1,4-diol
CID 170650453
2-heptylhexane-1,2,6-triol
CID 22481106
calcium;dodecan-1-ol;hydride
CID 173099575
calcium;hydride;undecan-1-ol
CID 174734394
hexan-1-ol;nonane
CID 175106830
decane-1,10-diol;heptan-1-ol;nonan-1-ol;pentan-1-ol;tridecan-1-ol
CID 159582596
nonadecakis(heptane);nonan-1-ol
CID 173279398
heptan-1-ol;nonan-1-ol
CID 160785033
heptatriacontan-1-ol
CID 537071

Frequently Asked Questions

What is the IUPAC name of hexane-1,6-diol;hexane-1,1,1-triol?
The IUPAC name of hexane-1,6-diol;hexane-1,1,1-triol (CID 157140368) is hexane-1,6-diol;hexane-1,1,1-triol.
What is the SMILES notation for hexane-1,6-diol;hexane-1,1,1-triol?
The canonical SMILES for hexane-1,6-diol;hexane-1,1,1-triol is CCCCCC(O)(O)O.OCCCCCCO.
What is the InChIKey of hexane-1,6-diol;hexane-1,1,1-triol?
The InChIKey is AKCVDCXHMUUGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C6H14O2/c1-2-3-4-5-6(7,8)9;7-5-3-1-2-4-6-8/h7-9H,2-5H2,1H3;7-8H,1-6H2.
What are the key properties of hexane-1,6-diol;hexane-1,1,1-triol?
hexane-1,6-diol;hexane-1,1,1-triol has a molecular weight of 252.35 g/mol, XLogP of 0.73, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,6-diol;hexane-1,1,1-triol is sourced from PubChem (CID 157140368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).