6-(2-bromo-4,5-dimethylphenyl)heptane-3,4-diol

C15H23BrO2 — CID 83921965

IUPAC6-(2-bromo-4,5-dimethylphenyl)heptane-3,4-diol
SMILESCCC(O)C(O)CC(C)c1cc(C)c(C)cc1Br
InChIInChI=1S/C15H23BrO2/c1-5-14(17)15(18)8-11(4)12-6-9(2)10(3)7-13(12)16/h6-7,11,14-15,17-18H,5,8H2,1-4H3
InChIKeyUQIVHLPVNOTHRW-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.69
Rot. Bonds5

About 6-(2-bromo-4,5-dimethylphenyl)heptane-3,4-diol

6-(2-bromo-4,5-dimethylphenyl)heptane-3,4-diol (PubChem CID 83921965) has the molecular formula C15H23BrO2 and a molecular weight of 315.25 g/mol. Its IUPAC name is 6-(2-bromo-4,5-dimethylphenyl)heptane-3,4-diol.

Molecular Properties

Compound Name6-(2-bromo-4,5-dimethylphenyl)heptane-3,4-diol
PubChem CID83921965
Molecular FormulaC15H23BrO2
Molecular Weight315.25 g/mol
Exact Mass314.09
IUPAC Name6-(2-bromo-4,5-dimethylphenyl)heptane-3,4-diol
SMILESCCC(O)C(O)CC(C)c1cc(C)c(C)cc1Br
InChIInChI=1S/C15H23BrO2/c1-5-14(17)15(18)8-11(4)12-6-9(2)10(3)7-13(12)16/h6-7,11,14-15,17-18H,5,8H2,1-4H3
InChIKeyUQIVHLPVNOTHRW-UHFFFAOYSA-N
XLogP3.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-(2-bromo-4,5-dimethylphenyl)heptan-3-amine
CID 83921860
1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene
CID 83921906
6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol
CID 83937319
1-(2-bromo-4,5-dimethylphenyl)butan-1-ol
CID 83988264
5-amino-2-(2-fluoro-4,5-dimethylphenyl)heptan-4-ol
CID 83931688
1-(4-bromo-2,5-dimethylphenyl)-3-methylpentan-1-ol
CID 114875950
1-(2,5-dibromo-4-methylphenyl)-3-methylpentan-1-ol
CID 114875970
6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol
CID 83942268
5-(2-chloro-4,5-dimethylphenyl)hexane-2,3-diol
CID 83931560
6-(5-bromothiophen-2-yl)heptane-3,4-diol
CID 83935051
2-amino-5-(2-chloro-4,5-dimethylphenyl)hexan-3-ol
CID 83931550
6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-diol
CID 83940420

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-4,5-dimethylphenyl)heptane-3,4-diol?
The IUPAC name of 6-(2-bromo-4,5-dimethylphenyl)heptane-3,4-diol (CID 83921965) is 6-(2-bromo-4,5-dimethylphenyl)heptane-3,4-diol.
What is the SMILES notation for 6-(2-bromo-4,5-dimethylphenyl)heptane-3,4-diol?
The canonical SMILES for 6-(2-bromo-4,5-dimethylphenyl)heptane-3,4-diol is CCC(O)C(O)CC(C)c1cc(C)c(C)cc1Br.
What is the InChIKey of 6-(2-bromo-4,5-dimethylphenyl)heptane-3,4-diol?
The InChIKey is UQIVHLPVNOTHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO2/c1-5-14(17)15(18)8-11(4)12-6-9(2)10(3)7-13(12)16/h6-7,11,14-15,17-18H,5,8H2,1-4H3.
What are the key properties of 6-(2-bromo-4,5-dimethylphenyl)heptane-3,4-diol?
6-(2-bromo-4,5-dimethylphenyl)heptane-3,4-diol has a molecular weight of 315.25 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-4,5-dimethylphenyl)heptane-3,4-diol is sourced from PubChem (CID 83921965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).