(5R,6R)-2-bromo-3-ethoxy-6-(3-hydroxybutyl)-5,6-dimethylcyclohex-2-en-1-one

C14H23BrO3 — CID 11347724

IUPAC(5R,6R)-2-bromo-3-ethoxy-6-(3-hydroxybutyl)-5,6-dimethylcyclohex-2-en-1-one
SMILESCCOC1=C(Br)C(=O)[C@](C)(CCC(C)O)[C@H](C)C1
InChIInChI=1S/C14H23BrO3/c1-5-18-11-8-9(2)14(4,7-6-10(3)16)13(17)12(11)15/h9-10,16H,5-8H2,1-4H3/t9-,10?,14-/m1/s1
InChIKeyOGWXZVQOPXBFMG-KWBIFUEGSA-N
MW319.24 g/mol
LogP3.41
Rot. Bonds5

About (5R,6R)-2-bromo-3-ethoxy-6-(3-hydroxybutyl)-5,6-dimethylcyclohex-2-en-1-one

(5R,6R)-2-bromo-3-ethoxy-6-(3-hydroxybutyl)-5,6-dimethylcyclohex-2-en-1-one (PubChem CID 11347724) has the molecular formula C14H23BrO3 and a molecular weight of 319.24 g/mol. Its IUPAC name is (5R,6R)-2-bromo-3-ethoxy-6-(3-hydroxybutyl)-5,6-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R,6R)-2-bromo-3-ethoxy-6-(3-hydroxybutyl)-5,6-dimethylcyclohex-2-en-1-one
PubChem CID11347724
Molecular FormulaC14H23BrO3
Molecular Weight319.24 g/mol
Exact Mass318.08
IUPAC Name(5R,6R)-2-bromo-3-ethoxy-6-(3-hydroxybutyl)-5,6-dimethylcyclohex-2-en-1-one
SMILESCCOC1=C(Br)C(=O)[C@](C)(CCC(C)O)[C@H](C)C1
InChIInChI=1S/C14H23BrO3/c1-5-18-11-8-9(2)14(4,7-6-10(3)16)13(17)12(11)15/h9-10,16H,5-8H2,1-4H3/t9-,10?,14-/m1/s1
InChIKeyOGWXZVQOPXBFMG-KWBIFUEGSA-N
XLogP3.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-2-bromo-3-ethoxy-6-(3-hydroxybutyl)-5,6-dimethylcyclohex-2-en-1-one?
The IUPAC name of (5R,6R)-2-bromo-3-ethoxy-6-(3-hydroxybutyl)-5,6-dimethylcyclohex-2-en-1-one (CID 11347724) is (5R,6R)-2-bromo-3-ethoxy-6-(3-hydroxybutyl)-5,6-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (5R,6R)-2-bromo-3-ethoxy-6-(3-hydroxybutyl)-5,6-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (5R,6R)-2-bromo-3-ethoxy-6-(3-hydroxybutyl)-5,6-dimethylcyclohex-2-en-1-one is CCOC1=C(Br)C(=O)[C@](C)(CCC(C)O)[C@H](C)C1.
What is the InChIKey of (5R,6R)-2-bromo-3-ethoxy-6-(3-hydroxybutyl)-5,6-dimethylcyclohex-2-en-1-one?
The InChIKey is OGWXZVQOPXBFMG-KWBIFUEGSA-N. The full InChI is InChI=1S/C14H23BrO3/c1-5-18-11-8-9(2)14(4,7-6-10(3)16)13(17)12(11)15/h9-10,16H,5-8H2,1-4H3/t9-,10?,14-/m1/s1.
What are the key properties of (5R,6R)-2-bromo-3-ethoxy-6-(3-hydroxybutyl)-5,6-dimethylcyclohex-2-en-1-one?
(5R,6R)-2-bromo-3-ethoxy-6-(3-hydroxybutyl)-5,6-dimethylcyclohex-2-en-1-one has a molecular weight of 319.24 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-2-bromo-3-ethoxy-6-(3-hydroxybutyl)-5,6-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 11347724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).