(E)-5-bromo-1-phenylhex-1-ene-3,3-diol

C12H15BrO2 — CID 170561254

IUPAC(E)-5-bromo-1-phenylhex-1-ene-3,3-diol
SMILESCC(Br)CC(O)(O)/C=C/c1ccccc1
InChIInChI=1S/C12H15BrO2/c1-10(13)9-12(14,15)8-7-11-5-3-2-4-6-11/h2-8,10,14-15H,9H2,1H3/b8-7+
InChIKeyDFCADAMICWEUSR-BQYQJAHWSA-N
MW271.15 g/mol
LogP2.55
Rot. Bonds4

About (E)-5-bromo-1-phenylhex-1-ene-3,3-diol

(E)-5-bromo-1-phenylhex-1-ene-3,3-diol (PubChem CID 170561254) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is (E)-5-bromo-1-phenylhex-1-ene-3,3-diol.

Molecular Properties

Compound Name(E)-5-bromo-1-phenylhex-1-ene-3,3-diol
PubChem CID170561254
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name(E)-5-bromo-1-phenylhex-1-ene-3,3-diol
SMILESCC(Br)CC(O)(O)/C=C/c1ccccc1
InChIInChI=1S/C12H15BrO2/c1-10(13)9-12(14,15)8-7-11-5-3-2-4-6-11/h2-8,10,14-15H,9H2,1H3/b8-7+
InChIKeyDFCADAMICWEUSR-BQYQJAHWSA-N
XLogP2.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-5-bromo-1-phenylhex-1-ene-3,3-diol?
The IUPAC name of (E)-5-bromo-1-phenylhex-1-ene-3,3-diol (CID 170561254) is (E)-5-bromo-1-phenylhex-1-ene-3,3-diol.
What is the SMILES notation for (E)-5-bromo-1-phenylhex-1-ene-3,3-diol?
The canonical SMILES for (E)-5-bromo-1-phenylhex-1-ene-3,3-diol is CC(Br)CC(O)(O)/C=C/c1ccccc1.
What is the InChIKey of (E)-5-bromo-1-phenylhex-1-ene-3,3-diol?
The InChIKey is DFCADAMICWEUSR-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-10(13)9-12(14,15)8-7-11-5-3-2-4-6-11/h2-8,10,14-15H,9H2,1H3/b8-7+.
What are the key properties of (E)-5-bromo-1-phenylhex-1-ene-3,3-diol?
(E)-5-bromo-1-phenylhex-1-ene-3,3-diol has a molecular weight of 271.15 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-bromo-1-phenylhex-1-ene-3,3-diol is sourced from PubChem (CID 170561254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).