2-(4-bromophenyl)-4-ethylhexane-2,4-diol

C14H21BrO2 — CID 30497

IUPAC2-(4-bromophenyl)-4-ethylhexane-2,4-diol
SMILESCCC(O)(CC)CC(C)(O)c1ccc(Br)cc1
InChIInChI=1S/C14H21BrO2/c1-4-14(17,5-2)10-13(3,16)11-6-8-12(15)9-7-11/h6-9,16-17H,4-5,10H2,1-3H3
InChIKeyLJESTSRMCGGACG-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.60
Rot. Bonds5

About 2-(4-bromophenyl)-4-ethylhexane-2,4-diol

2-(4-bromophenyl)-4-ethylhexane-2,4-diol (PubChem CID 30497) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-ethylhexane-2,4-diol.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-ethylhexane-2,4-diol
PubChem CID30497
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Name2-(4-bromophenyl)-4-ethylhexane-2,4-diol
SMILESCCC(O)(CC)CC(C)(O)c1ccc(Br)cc1
InChIInChI=1S/C14H21BrO2/c1-4-14(17,5-2)10-13(3,16)11-6-8-12(15)9-7-11/h6-9,16-17H,4-5,10H2,1-3H3
InChIKeyLJESTSRMCGGACG-UHFFFAOYSA-N
XLogP3.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-ethylhexane-2,4-diol?
The IUPAC name of 2-(4-bromophenyl)-4-ethylhexane-2,4-diol (CID 30497) is 2-(4-bromophenyl)-4-ethylhexane-2,4-diol.
What is the SMILES notation for 2-(4-bromophenyl)-4-ethylhexane-2,4-diol?
The canonical SMILES for 2-(4-bromophenyl)-4-ethylhexane-2,4-diol is CCC(O)(CC)CC(C)(O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-ethylhexane-2,4-diol?
The InChIKey is LJESTSRMCGGACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO2/c1-4-14(17,5-2)10-13(3,16)11-6-8-12(15)9-7-11/h6-9,16-17H,4-5,10H2,1-3H3.
What are the key properties of 2-(4-bromophenyl)-4-ethylhexane-2,4-diol?
2-(4-bromophenyl)-4-ethylhexane-2,4-diol has a molecular weight of 301.22 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-ethylhexane-2,4-diol is sourced from PubChem (CID 30497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).