3-tert-butyl-4-chlorocyclohexan-1-ol

C10H19ClO — CID 170925763

IUPAC3-tert-butyl-4-chlorocyclohexan-1-ol
SMILESCC(C)(C)C1CC(O)CCC1Cl
InChIInChI=1S/C10H19ClO/c1-10(2,3)8-6-7(12)4-5-9(8)11/h7-9,12H,4-6H2,1-3H3
InChIKeyRRSXQODRIBQOQL-UHFFFAOYSA-N
MW190.71 g/mol
LogP2.80
Rot. Bonds

About 3-tert-butyl-4-chlorocyclohexan-1-ol

3-tert-butyl-4-chlorocyclohexan-1-ol (PubChem CID 170925763) has the molecular formula C10H19ClO and a molecular weight of 190.71 g/mol. Its IUPAC name is 3-tert-butyl-4-chlorocyclohexan-1-ol.

Molecular Properties

Compound Name3-tert-butyl-4-chlorocyclohexan-1-ol
PubChem CID170925763
Molecular FormulaC10H19ClO
Molecular Weight190.71 g/mol
Exact Mass190.11
IUPAC Name3-tert-butyl-4-chlorocyclohexan-1-ol
SMILESCC(C)(C)C1CC(O)CCC1Cl
InChIInChI=1S/C10H19ClO/c1-10(2,3)8-6-7(12)4-5-9(8)11/h7-9,12H,4-6H2,1-3H3
InChIKeyRRSXQODRIBQOQL-UHFFFAOYSA-N
XLogP2.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.71
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-tert-butyl-4-chlorocyclohexan-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

(1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol
CID 124526361
3-(7-azabicyclo[2.2.1]heptan-7-yl)-4-tert-butylcyclohexan-1-ol
CID 165491993
4-tert-butyl-3-(diethylamino)cyclohexan-1-ol
CID 165491972
trans-(1S,4S)-4-methylcyclohexane-1,3-diol
CID 142273228
4-tert-butyl-3-(ethylamino)cyclohexan-1-ol
CID 165490862
3-tert-butylcyclobutane-1,2-diol
CID 12791413
4,6-ditert-butylcyclohexane-1,3-diol
CID 169017952
4-tert-butyl-3-(4-ethylpiperazin-1-yl)cyclohexan-1-ol
CID 165498716
4-tert-butyl-3-(dipropylamino)cyclohexan-1-ol
CID 165498702
4-tert-butyl-3-[2-methoxyethyl(methyl)amino]cyclohexan-1-ol
CID 165498695
4-tert-butyl-3-(3-cyclopropyl-1,2,4-triazol-1-yl)cyclohexan-1-ol
CID 165497361
4-tert-butyl-3-(3-methylpyrazol-1-yl)cyclohexan-1-ol
CID 165492080

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-chlorocyclohexan-1-ol?
The IUPAC name of 3-tert-butyl-4-chlorocyclohexan-1-ol (CID 170925763) is 3-tert-butyl-4-chlorocyclohexan-1-ol.
What is the SMILES notation for 3-tert-butyl-4-chlorocyclohexan-1-ol?
The canonical SMILES for 3-tert-butyl-4-chlorocyclohexan-1-ol is CC(C)(C)C1CC(O)CCC1Cl.
What is the InChIKey of 3-tert-butyl-4-chlorocyclohexan-1-ol?
The InChIKey is RRSXQODRIBQOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO/c1-10(2,3)8-6-7(12)4-5-9(8)11/h7-9,12H,4-6H2,1-3H3.
What are the key properties of 3-tert-butyl-4-chlorocyclohexan-1-ol?
3-tert-butyl-4-chlorocyclohexan-1-ol has a molecular weight of 190.71 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-chlorocyclohexan-1-ol is sourced from PubChem (CID 170925763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).