1-tert-butyl-3-(2-hydroxypropan-2-yl)cyclohexan-1-ol;ethane

C15H32O2 — CID 176964518

IUPAC1-tert-butyl-3-(2-hydroxypropan-2-yl)cyclohexan-1-ol;ethane
SMILESCC.CC(C)(O)C1CCCC(O)(C(C)(C)C)C1
InChIInChI=1S/C13H26O2.C2H6/c1-11(2,3)13(15)8-6-7-10(9-13)12(4,5)14;1-2/h10,14-15H,6-9H2,1-5H3;1-2H3
InChIKeyMFMOCTOVMWLWCV-UHFFFAOYSA-N
MW244.42 g/mol
LogP3.75
Rot. Bonds1

About 1-tert-butyl-3-(2-hydroxypropan-2-yl)cyclohexan-1-ol;ethane

1-tert-butyl-3-(2-hydroxypropan-2-yl)cyclohexan-1-ol;ethane (PubChem CID 176964518) has the molecular formula C15H32O2 and a molecular weight of 244.42 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-hydroxypropan-2-yl)cyclohexan-1-ol;ethane.

Molecular Properties

Compound Name1-tert-butyl-3-(2-hydroxypropan-2-yl)cyclohexan-1-ol;ethane
PubChem CID176964518
Molecular FormulaC15H32O2
Molecular Weight244.42 g/mol
Exact Mass244.24
IUPAC Name1-tert-butyl-3-(2-hydroxypropan-2-yl)cyclohexan-1-ol;ethane
SMILESCC.CC(C)(O)C1CCCC(O)(C(C)(C)C)C1
InChIInChI=1S/C13H26O2.C2H6/c1-11(2,3)13(15)8-6-7-10(9-13)12(4,5)14;1-2/h10,14-15H,6-9H2,1-5H3;1-2H3
InChIKeyMFMOCTOVMWLWCV-UHFFFAOYSA-N
XLogP3.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-3-(2-hydroxypropan-2-yl)cyclohexan-1-ol;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-hydroxypropan-2-yl)cyclohexan-1-ol;ethane?
The IUPAC name of 1-tert-butyl-3-(2-hydroxypropan-2-yl)cyclohexan-1-ol;ethane (CID 176964518) is 1-tert-butyl-3-(2-hydroxypropan-2-yl)cyclohexan-1-ol;ethane.
What is the SMILES notation for 1-tert-butyl-3-(2-hydroxypropan-2-yl)cyclohexan-1-ol;ethane?
The canonical SMILES for 1-tert-butyl-3-(2-hydroxypropan-2-yl)cyclohexan-1-ol;ethane is CC.CC(C)(O)C1CCCC(O)(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-(2-hydroxypropan-2-yl)cyclohexan-1-ol;ethane?
The InChIKey is MFMOCTOVMWLWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2.C2H6/c1-11(2,3)13(15)8-6-7-10(9-13)12(4,5)14;1-2/h10,14-15H,6-9H2,1-5H3;1-2H3.
What are the key properties of 1-tert-butyl-3-(2-hydroxypropan-2-yl)cyclohexan-1-ol;ethane?
1-tert-butyl-3-(2-hydroxypropan-2-yl)cyclohexan-1-ol;ethane has a molecular weight of 244.42 g/mol, XLogP of 3.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-hydroxypropan-2-yl)cyclohexan-1-ol;ethane is sourced from PubChem (CID 176964518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).