2,3,5-trichloro-4,6-dimethylcyclohexan-1-ol

C8H13Cl3O — CID 123270485

IUPAC2,3,5-trichloro-4,6-dimethylcyclohexan-1-ol
SMILESCC1C(O)C(Cl)C(Cl)C(C)C1Cl
InChIInChI=1S/C8H13Cl3O/c1-3-5(9)4(2)8(12)7(11)6(3)10/h3-8,12H,1-2H3
InChIKeyFBMNWSHJPRDZDE-UHFFFAOYSA-N
MW231.55 g/mol
LogP2.46
Rot. Bonds

About 2,3,5-trichloro-4,6-dimethylcyclohexan-1-ol

2,3,5-trichloro-4,6-dimethylcyclohexan-1-ol (PubChem CID 123270485) has the molecular formula C8H13Cl3O and a molecular weight of 231.55 g/mol. Its IUPAC name is 2,3,5-trichloro-4,6-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name2,3,5-trichloro-4,6-dimethylcyclohexan-1-ol
PubChem CID123270485
Molecular FormulaC8H13Cl3O
Molecular Weight231.55 g/mol
Exact Mass230.00
IUPAC Name2,3,5-trichloro-4,6-dimethylcyclohexan-1-ol
SMILESCC1C(O)C(Cl)C(Cl)C(C)C1Cl
InChIInChI=1S/C8H13Cl3O/c1-3-5(9)4(2)8(12)7(11)6(3)10/h3-8,12H,1-2H3
InChIKeyFBMNWSHJPRDZDE-UHFFFAOYSA-N
XLogP2.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.55
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4S,5S)-1,2,4,5-tetrachloro-3,6-dimethylcyclohexane
CID 101119992
1,2,3,4,5-pentachloro-6-methylcyclohexane
CID 23273625
(1S,2R,4R,5S)-1,2,3,4,5-pentachloro-6-methylcyclohexane
CID 59887322
(1R,2S,4R,5S)-6-methylcyclohexane-1,2,3,4,5-pentol
CID 59630573
(2R)-2,3-dimethylcyclopropan-1-ol
CID 173306707
ethane;6-methylcyclohexane-1,2,3,4,5-pentol
CID 143664733
6-methylcyclohexane-1,2,3,4,5-pentol;propane
CID 143664735
2,3,4,5,6-pentamethylcyclohexan-1-ol
CID 18730220
(3S,4R,5S,6S)-3-chloro-6-methyloxane-2,4,5-triol
CID 175716667
(1S,2S,3R,4S,5R)-4-methylcyclohexane-1,2,3,5-tetrol
CID 143582026
3-(hydroxymethyl)-5-methylcyclopentane-1,2,4-triol
CID 123934706
(2S,3R,4S)-4-chloro-5-(hydroxymethyl)-2-methyloxolan-3-ol
CID 58758259

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-4,6-dimethylcyclohexan-1-ol?
The IUPAC name of 2,3,5-trichloro-4,6-dimethylcyclohexan-1-ol (CID 123270485) is 2,3,5-trichloro-4,6-dimethylcyclohexan-1-ol.
What is the SMILES notation for 2,3,5-trichloro-4,6-dimethylcyclohexan-1-ol?
The canonical SMILES for 2,3,5-trichloro-4,6-dimethylcyclohexan-1-ol is CC1C(O)C(Cl)C(Cl)C(C)C1Cl.
What is the InChIKey of 2,3,5-trichloro-4,6-dimethylcyclohexan-1-ol?
The InChIKey is FBMNWSHJPRDZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl3O/c1-3-5(9)4(2)8(12)7(11)6(3)10/h3-8,12H,1-2H3.
What are the key properties of 2,3,5-trichloro-4,6-dimethylcyclohexan-1-ol?
2,3,5-trichloro-4,6-dimethylcyclohexan-1-ol has a molecular weight of 231.55 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-4,6-dimethylcyclohexan-1-ol is sourced from PubChem (CID 123270485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).