1-(2-bromophenyl)-4-ethylhexane-2,3-diol

C14H21BrO2 — CID 103459647

IUPAC1-(2-bromophenyl)-4-ethylhexane-2,3-diol
SMILESCCC(CC)C(O)C(O)Cc1ccccc1Br
InChIInChI=1S/C14H21BrO2/c1-3-10(4-2)14(17)13(16)9-11-7-5-6-8-12(11)15/h5-8,10,13-14,16-17H,3-4,9H2,1-2H3
InChIKeyBVKJAYGHQJKDHW-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.15
Rot. Bonds6

About 1-(2-bromophenyl)-4-ethylhexane-2,3-diol

1-(2-bromophenyl)-4-ethylhexane-2,3-diol (PubChem CID 103459647) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-(2-bromophenyl)-4-ethylhexane-2,3-diol.

Molecular Properties

Compound Name1-(2-bromophenyl)-4-ethylhexane-2,3-diol
PubChem CID103459647
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Name1-(2-bromophenyl)-4-ethylhexane-2,3-diol
SMILESCCC(CC)C(O)C(O)Cc1ccccc1Br
InChIInChI=1S/C14H21BrO2/c1-3-10(4-2)14(17)13(16)9-11-7-5-6-8-12(11)15/h5-8,10,13-14,16-17H,3-4,9H2,1-2H3
InChIKeyBVKJAYGHQJKDHW-UHFFFAOYSA-N
XLogP3.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-4-ethylhexane-2,3-diol?
The IUPAC name of 1-(2-bromophenyl)-4-ethylhexane-2,3-diol (CID 103459647) is 1-(2-bromophenyl)-4-ethylhexane-2,3-diol.
What is the SMILES notation for 1-(2-bromophenyl)-4-ethylhexane-2,3-diol?
The canonical SMILES for 1-(2-bromophenyl)-4-ethylhexane-2,3-diol is CCC(CC)C(O)C(O)Cc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-4-ethylhexane-2,3-diol?
The InChIKey is BVKJAYGHQJKDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO2/c1-3-10(4-2)14(17)13(16)9-11-7-5-6-8-12(11)15/h5-8,10,13-14,16-17H,3-4,9H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-4-ethylhexane-2,3-diol?
1-(2-bromophenyl)-4-ethylhexane-2,3-diol has a molecular weight of 301.22 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-4-ethylhexane-2,3-diol is sourced from PubChem (CID 103459647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).