4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol

C14H21ClO2 — CID 83931558

IUPAC4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol
SMILESCCC(CC(O)CO)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C14H21ClO2/c1-4-11(7-12(17)8-16)13-5-9(2)10(3)6-14(13)15/h5-6,11-12,16-17H,4,7-8H2,1-3H3
InChIKeyDEDZJQJOLHTKSX-UHFFFAOYSA-N
MW256.77 g/mol
LogP3.19
Rot. Bonds5

About 4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol

4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol (PubChem CID 83931558) has the molecular formula C14H21ClO2 and a molecular weight of 256.77 g/mol. Its IUPAC name is 4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol.

Molecular Properties

Compound Name4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol
PubChem CID83931558
Molecular FormulaC14H21ClO2
Molecular Weight256.77 g/mol
Exact Mass256.12
IUPAC Name4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol
SMILESCCC(CC(O)CO)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C14H21ClO2/c1-4-11(7-12(17)8-16)13-5-9(2)10(3)6-14(13)15/h5-6,11-12,16-17H,4,7-8H2,1-3H3
InChIKeyDEDZJQJOLHTKSX-UHFFFAOYSA-N
XLogP3.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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-(aminomethyl)-4-(2-chloro-4,5-dimethylphenyl)hexan-1-ol
CID 83931462
4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexane-1,2-diol
CID 83922318
2-[2-(2-chloro-4,5-dimethylphenyl)butyl]propane-1,3-diamine
CID 83931457
4-(5-chloro-2,3,4-trimethoxyphenyl)hexane-1,2-diol
CID 83925663
4-(3,5-dichlorophenyl)hexane-1,2-diol
CID 83924877
4-(3,4-dimethylphenyl)hexane-1,2-diol
CID 83927968
4-(3,5-dimethylphenyl)hexane-1,2-diol
CID 83922430
1-amino-4-(2-fluoro-4,5-dimethylphenyl)hexan-2-ol
CID 83931690
4-(2,3,6-trichlorophenyl)hexane-1,2-diol
CID 83925200
4-(4-ethoxy-2,3,6-trimethylphenyl)hexane-1,2-diol
CID 83939525
4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)hexane-1,2-diol
CID 83938916
1-(2-chloro-4,5-dimethylphenyl)pentan-1-ol
CID 115484513

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol?
The IUPAC name of 4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol (CID 83931558) is 4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol.
What is the SMILES notation for 4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol?
The canonical SMILES for 4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol is CCC(CC(O)CO)c1cc(C)c(C)cc1Cl.
What is the InChIKey of 4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol?
The InChIKey is DEDZJQJOLHTKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO2/c1-4-11(7-12(17)8-16)13-5-9(2)10(3)6-14(13)15/h5-6,11-12,16-17H,4,7-8H2,1-3H3.
What are the key properties of 4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol?
4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol has a molecular weight of 256.77 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol is sourced from PubChem (CID 83931558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).