5-(2-chloro-4,5-dimethylphenyl)hexane-2,3-diol

C14H21ClO2 — CID 83931560

IUPAC5-(2-chloro-4,5-dimethylphenyl)hexane-2,3-diol
SMILESCc1cc(Cl)c(C(C)CC(O)C(C)O)cc1C
InChIInChI=1S/C14H21ClO2/c1-8-5-12(13(15)6-9(8)2)10(3)7-14(17)11(4)16/h5-6,10-11,14,16-17H,7H2,1-4H3
InChIKeyIWVXUWWYGDVZLH-UHFFFAOYSA-N
MW256.77 g/mol
LogP3.19
Rot. Bonds4

About 5-(2-chloro-4,5-dimethylphenyl)hexane-2,3-diol

5-(2-chloro-4,5-dimethylphenyl)hexane-2,3-diol (PubChem CID 83931560) has the molecular formula C14H21ClO2 and a molecular weight of 256.77 g/mol. Its IUPAC name is 5-(2-chloro-4,5-dimethylphenyl)hexane-2,3-diol.

Molecular Properties

Compound Name5-(2-chloro-4,5-dimethylphenyl)hexane-2,3-diol
PubChem CID83931560
Molecular FormulaC14H21ClO2
Molecular Weight256.77 g/mol
Exact Mass256.12
IUPAC Name5-(2-chloro-4,5-dimethylphenyl)hexane-2,3-diol
SMILESCc1cc(Cl)c(C(C)CC(O)C(C)O)cc1C
InChIInChI=1S/C14H21ClO2/c1-8-5-12(13(15)6-9(8)2)10(3)7-14(17)11(4)16/h5-6,10-11,14,16-17H,7H2,1-4H3
InChIKeyIWVXUWWYGDVZLH-UHFFFAOYSA-N
XLogP3.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.77
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-5-(2-chloro-4,5-dimethylphenyl)hexan-3-ol
CID 83931550
5-(2-chlorophenyl)hexane-2,3-diol
CID 83924274
5-(5-chloro-4-methyl-2-propoxyphenyl)hexane-2,3-diol
CID 83937822
5-(2,3-dichlorophenyl)hexane-2,3-diol
CID 83924753
1-(2-chloro-4,5-dimethylphenyl)-4-methylpentan-1-ol
CID 115484477
5-(3,5-dichloro-2-ethoxyphenyl)hexane-2,3-diol
CID 83941281
5-(3,5-dimethylphenyl)hexane-2,3-diol
CID 83922432
4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol
CID 83931558
6-(2-bromo-4,5-dimethylphenyl)heptane-3,4-diol
CID 83921965
1-(2-chloro-4,5-dimethylphenyl)pentan-1-ol
CID 115484513
5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol
CID 83937694
1-(2-chloro-4,5-dimethylphenyl)-2-(3,4-dimethylphenyl)ethanol
CID 115484564

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4,5-dimethylphenyl)hexane-2,3-diol?
The IUPAC name of 5-(2-chloro-4,5-dimethylphenyl)hexane-2,3-diol (CID 83931560) is 5-(2-chloro-4,5-dimethylphenyl)hexane-2,3-diol.
What is the SMILES notation for 5-(2-chloro-4,5-dimethylphenyl)hexane-2,3-diol?
The canonical SMILES for 5-(2-chloro-4,5-dimethylphenyl)hexane-2,3-diol is Cc1cc(Cl)c(C(C)CC(O)C(C)O)cc1C.
What is the InChIKey of 5-(2-chloro-4,5-dimethylphenyl)hexane-2,3-diol?
The InChIKey is IWVXUWWYGDVZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO2/c1-8-5-12(13(15)6-9(8)2)10(3)7-14(17)11(4)16/h5-6,10-11,14,16-17H,7H2,1-4H3.
What are the key properties of 5-(2-chloro-4,5-dimethylphenyl)hexane-2,3-diol?
5-(2-chloro-4,5-dimethylphenyl)hexane-2,3-diol has a molecular weight of 256.77 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4,5-dimethylphenyl)hexane-2,3-diol is sourced from PubChem (CID 83931560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).