2-cyclohexylpropane-1,2,3-triol

C9H18O3 — CID 102037318

IUPAC2-cyclohexylpropane-1,2,3-triol
SMILESOCC(O)(CO)C1CCCCC1
InChIInChI=1S/C9H18O3/c10-6-9(12,7-11)8-4-2-1-3-5-8/h8,10-12H,1-7H2
InChIKeyCNXJZVYBSPSEGB-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.28
Rot. Bonds3

About 2-cyclohexylpropane-1,2,3-triol

2-cyclohexylpropane-1,2,3-triol (PubChem CID 102037318) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-cyclohexylpropane-1,2,3-triol.

Molecular Properties

Compound Name2-cyclohexylpropane-1,2,3-triol
PubChem CID102037318
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name2-cyclohexylpropane-1,2,3-triol
SMILESOCC(O)(CO)C1CCCCC1
InChIInChI=1S/C9H18O3/c10-6-9(12,7-11)8-4-2-1-3-5-8/h8,10-12H,1-7H2
InChIKeyCNXJZVYBSPSEGB-UHFFFAOYSA-N
XLogP0.28
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropane-1,2,3-triol?
The IUPAC name of 2-cyclohexylpropane-1,2,3-triol (CID 102037318) is 2-cyclohexylpropane-1,2,3-triol.
What is the SMILES notation for 2-cyclohexylpropane-1,2,3-triol?
The canonical SMILES for 2-cyclohexylpropane-1,2,3-triol is OCC(O)(CO)C1CCCCC1.
What is the InChIKey of 2-cyclohexylpropane-1,2,3-triol?
The InChIKey is CNXJZVYBSPSEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c10-6-9(12,7-11)8-4-2-1-3-5-8/h8,10-12H,1-7H2.
What are the key properties of 2-cyclohexylpropane-1,2,3-triol?
2-cyclohexylpropane-1,2,3-triol has a molecular weight of 174.24 g/mol, XLogP of 0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylpropane-1,2,3-triol is sourced from PubChem (CID 102037318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).