hexane-1,2,5-triol;hexane-1,3,6-triol

C12H28O6 — CID 175569884

IUPAChexane-1,2,5-triol;hexane-1,3,6-triol
SMILESCC(O)CCC(O)CO.OCCCC(O)CCO
InChIInChI=1S/2C6H14O3/c1-5(8)2-3-6(9)4-7;7-4-1-2-6(9)3-5-8/h5-9H,2-4H2,1H3;6-9H,1-5H2
InChIKeyQMMYFDMJQMSJDX-UHFFFAOYSA-N
MW268.35 g/mol
LogP-1.00
Rot. Bonds9

About hexane-1,2,5-triol;hexane-1,3,6-triol

hexane-1,2,5-triol;hexane-1,3,6-triol (PubChem CID 175569884) has the molecular formula C12H28O6 and a molecular weight of 268.35 g/mol. Its IUPAC name is hexane-1,2,5-triol;hexane-1,3,6-triol.

Molecular Properties

Compound Namehexane-1,2,5-triol;hexane-1,3,6-triol
PubChem CID175569884
Molecular FormulaC12H28O6
Molecular Weight268.35 g/mol
Exact Mass268.19
IUPAC Namehexane-1,2,5-triol;hexane-1,3,6-triol
SMILESCC(O)CCC(O)CO.OCCCC(O)CCO
InChIInChI=1S/2C6H14O3/c1-5(8)2-3-6(9)4-7;7-4-1-2-6(9)3-5-8/h5-9H,2-4H2,1H3;6-9H,1-5H2
InChIKeyQMMYFDMJQMSJDX-UHFFFAOYSA-N
XLogP-1.00
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.35
LogP ≤ 5-1.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of hexane-1,2,5-triol;hexane-1,3,6-triol?
The IUPAC name of hexane-1,2,5-triol;hexane-1,3,6-triol (CID 175569884) is hexane-1,2,5-triol;hexane-1,3,6-triol.
What is the SMILES notation for hexane-1,2,5-triol;hexane-1,3,6-triol?
The canonical SMILES for hexane-1,2,5-triol;hexane-1,3,6-triol is CC(O)CCC(O)CO.OCCCC(O)CCO.
What is the InChIKey of hexane-1,2,5-triol;hexane-1,3,6-triol?
The InChIKey is QMMYFDMJQMSJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14O3/c1-5(8)2-3-6(9)4-7;7-4-1-2-6(9)3-5-8/h5-9H,2-4H2,1H3;6-9H,1-5H2.
What are the key properties of hexane-1,2,5-triol;hexane-1,3,6-triol?
hexane-1,2,5-triol;hexane-1,3,6-triol has a molecular weight of 268.35 g/mol, XLogP of -1.00, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,2,5-triol;hexane-1,3,6-triol is sourced from PubChem (CID 175569884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).