cyclohexane-1,2,4-triol

C6H12O3 — CID 550777

IUPACcyclohexane-1,2,4-triol
SMILESOC1CCC(O)C(O)C1
InChIInChI=1S/C6H12O3/c7-4-1-2-5(8)6(9)3-4/h4-9H,1-3H2
InChIKeyZHMPXIDAUXCKIQ-UHFFFAOYSA-N
MW132.16 g/mol
LogP-0.75
Rot. Bonds

About cyclohexane-1,2,4-triol

cyclohexane-1,2,4-triol (PubChem CID 550777) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is cyclohexane-1,2,4-triol.

Molecular Properties

Compound Namecyclohexane-1,2,4-triol
PubChem CID550777
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Namecyclohexane-1,2,4-triol
SMILESOC1CCC(O)C(O)C1
InChIInChI=1S/C6H12O3/c7-4-1-2-5(8)6(9)3-4/h4-9H,1-3H2
InChIKeyZHMPXIDAUXCKIQ-UHFFFAOYSA-N
XLogP-0.75
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

An inositol
CID 892
Ononitol, (+)-
CID 164619
Sequoyitol
CID 439990
Ononitol
CID 5320294
L-Quebrachitol
CID 151108
6-Methoxycyclohexane-1,2,3,4,5-Pentol
CID 230881
Quercitol
CID 441437
1,3-Cyclohexanediol
CID 10433
L-chiro-Inositol, 1-deoxy-
CID 441438
1,3,5-Cyclohexanetriol, (1alpha,3alpha,5alpha)-
CID 230351
Npc236271
CID 440078
(1S,2R,4R,5S)-Cyclohexane-1,2,3,4,5-pentol
CID 12309654

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,2,4-triol?
The IUPAC name of cyclohexane-1,2,4-triol (CID 550777) is cyclohexane-1,2,4-triol.
What is the SMILES notation for cyclohexane-1,2,4-triol?
The canonical SMILES for cyclohexane-1,2,4-triol is OC1CCC(O)C(O)C1.
What is the InChIKey of cyclohexane-1,2,4-triol?
The InChIKey is ZHMPXIDAUXCKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c7-4-1-2-5(8)6(9)3-4/h4-9H,1-3H2.
What are the key properties of cyclohexane-1,2,4-triol?
cyclohexane-1,2,4-triol has a molecular weight of 132.16 g/mol, XLogP of -0.75, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,2,4-triol is sourced from PubChem (CID 550777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).