2-(2-hydroxypropan-2-yl)-5-methylcyclohexane-1,4-diol

C10H20O3 — CID 85106753

IUPAC2-(2-hydroxypropan-2-yl)-5-methylcyclohexane-1,4-diol
SMILESCC1CC(O)C(C(C)(C)O)CC1O
InChIInChI=1S/C10H20O3/c1-6-4-9(12)7(5-8(6)11)10(2,3)13/h6-9,11-13H,4-5H2,1-3H3
InChIKeyMHLWSTQCJLVWDG-UHFFFAOYSA-N
MW188.27 g/mol
LogP0.53
Rot. Bonds1

About 2-(2-hydroxypropan-2-yl)-5-methylcyclohexane-1,4-diol

2-(2-hydroxypropan-2-yl)-5-methylcyclohexane-1,4-diol (PubChem CID 85106753) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-(2-hydroxypropan-2-yl)-5-methylcyclohexane-1,4-diol.

Molecular Properties

Compound Name2-(2-hydroxypropan-2-yl)-5-methylcyclohexane-1,4-diol
PubChem CID85106753
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name2-(2-hydroxypropan-2-yl)-5-methylcyclohexane-1,4-diol
SMILESCC1CC(O)C(C(C)(C)O)CC1O
InChIInChI=1S/C10H20O3/c1-6-4-9(12)7(5-8(6)11)10(2,3)13/h6-9,11-13H,4-5H2,1-3H3
InChIKeyMHLWSTQCJLVWDG-UHFFFAOYSA-N
XLogP0.53
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropan-2-yl)-5-methylcyclohexane-1,4-diol?
The IUPAC name of 2-(2-hydroxypropan-2-yl)-5-methylcyclohexane-1,4-diol (CID 85106753) is 2-(2-hydroxypropan-2-yl)-5-methylcyclohexane-1,4-diol.
What is the SMILES notation for 2-(2-hydroxypropan-2-yl)-5-methylcyclohexane-1,4-diol?
The canonical SMILES for 2-(2-hydroxypropan-2-yl)-5-methylcyclohexane-1,4-diol is CC1CC(O)C(C(C)(C)O)CC1O.
What is the InChIKey of 2-(2-hydroxypropan-2-yl)-5-methylcyclohexane-1,4-diol?
The InChIKey is MHLWSTQCJLVWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-6-4-9(12)7(5-8(6)11)10(2,3)13/h6-9,11-13H,4-5H2,1-3H3.
What are the key properties of 2-(2-hydroxypropan-2-yl)-5-methylcyclohexane-1,4-diol?
2-(2-hydroxypropan-2-yl)-5-methylcyclohexane-1,4-diol has a molecular weight of 188.27 g/mol, XLogP of 0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropan-2-yl)-5-methylcyclohexane-1,4-diol is sourced from PubChem (CID 85106753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).