4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol;hydrate

C10H22O3 — CID 17141

IUPAC4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol;hydrate
SMILESCC1(O)CCC(C(C)(C)O)CC1.O
InChIInChI=1S/C10H20O2.H2O/c1-9(2,11)8-4-6-10(3,12)7-5-8;/h8,11-12H,4-7H2,1-3H3;1H2
InChIKeyJGKJMBOJWVAMIJ-UHFFFAOYSA-N
MW190.28 g/mol
LogP0.87
Rot. Bonds1

About 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol;hydrate

4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol;hydrate (PubChem CID 17141) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol;hydrate.

Molecular Properties

Compound Name4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol;hydrate
PubChem CID17141
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Name4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol;hydrate
SMILESCC1(O)CCC(C(C)(C)O)CC1.O
InChIInChI=1S/C10H20O2.H2O/c1-9(2,11)8-4-6-10(3,12)7-5-8;/h8,11-12H,4-7H2,1-3H3;1H2
InChIKeyJGKJMBOJWVAMIJ-UHFFFAOYSA-N
XLogP0.87
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol;hydrate?
The IUPAC name of 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol;hydrate (CID 17141) is 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol;hydrate.
What is the SMILES notation for 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol;hydrate?
The canonical SMILES for 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol;hydrate is CC1(O)CCC(C(C)(C)O)CC1.O.
What is the InChIKey of 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol;hydrate?
The InChIKey is JGKJMBOJWVAMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.H2O/c1-9(2,11)8-4-6-10(3,12)7-5-8;/h8,11-12H,4-7H2,1-3H3;1H2.
What are the key properties of 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol;hydrate?
4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol;hydrate has a molecular weight of 190.28 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol;hydrate is sourced from PubChem (CID 17141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).