hexane-1,3,4-triol

C6H14O3 — CID 13023573

IUPAChexane-1,3,4-triol
SMILESCCC(O)C(O)CCO
InChIInChI=1S/C6H14O3/c1-2-5(8)6(9)3-4-7/h5-9H,2-4H2,1H3
InChIKeyKJPYHRLBRSHUOV-UHFFFAOYSA-N
MW134.18 g/mol
LogP-0.50
Rot. Bonds4

About hexane-1,3,4-triol

hexane-1,3,4-triol (PubChem CID 13023573) has the molecular formula C6H14O3 and a molecular weight of 134.18 g/mol. Its IUPAC name is hexane-1,3,4-triol.

Molecular Properties

Compound Namehexane-1,3,4-triol
PubChem CID13023573
Molecular FormulaC6H14O3
Molecular Weight134.18 g/mol
Exact Mass134.09
IUPAC Namehexane-1,3,4-triol
SMILESCCC(O)C(O)CCO
InChIInChI=1S/C6H14O3/c1-2-5(8)6(9)3-4-7/h5-9H,2-4H2,1H3
InChIKeyKJPYHRLBRSHUOV-UHFFFAOYSA-N
XLogP-0.50
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of hexane-1,3,4-triol?
The IUPAC name of hexane-1,3,4-triol (CID 13023573) is hexane-1,3,4-triol.
What is the SMILES notation for hexane-1,3,4-triol?
The canonical SMILES for hexane-1,3,4-triol is CCC(O)C(O)CCO.
What is the InChIKey of hexane-1,3,4-triol?
The InChIKey is KJPYHRLBRSHUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3/c1-2-5(8)6(9)3-4-7/h5-9H,2-4H2,1H3.
What are the key properties of hexane-1,3,4-triol?
hexane-1,3,4-triol has a molecular weight of 134.18 g/mol, XLogP of -0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,3,4-triol is sourced from PubChem (CID 13023573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).