(4-bromo-2-hydroxycyclohex-3-en-1-yl) acetate

C8H11BrO3 — CID 69273944

IUPAC(4-bromo-2-hydroxycyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1CCC(Br)=CC1O
InChIInChI=1S/C8H11BrO3/c1-5(10)12-8-3-2-6(9)4-7(8)11/h4,7-8,11H,2-3H2,1H3
InChIKeyHHDOACOXVAWIHH-UHFFFAOYSA-N
MW235.08 g/mol
LogP1.35
Rot. Bonds1

About (4-bromo-2-hydroxycyclohex-3-en-1-yl) acetate

(4-bromo-2-hydroxycyclohex-3-en-1-yl) acetate (PubChem CID 69273944) has the molecular formula C8H11BrO3 and a molecular weight of 235.08 g/mol. Its IUPAC name is (4-bromo-2-hydroxycyclohex-3-en-1-yl) acetate.

Molecular Properties

Compound Name(4-bromo-2-hydroxycyclohex-3-en-1-yl) acetate
PubChem CID69273944
Molecular FormulaC8H11BrO3
Molecular Weight235.08 g/mol
Exact Mass233.99
IUPAC Name(4-bromo-2-hydroxycyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1CCC(Br)=CC1O
InChIInChI=1S/C8H11BrO3/c1-5(10)12-8-3-2-6(9)4-7(8)11/h4,7-8,11H,2-3H2,1H3
InChIKeyHHDOACOXVAWIHH-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-hydroxycyclohex-3-en-1-yl) acetate?
The IUPAC name of (4-bromo-2-hydroxycyclohex-3-en-1-yl) acetate (CID 69273944) is (4-bromo-2-hydroxycyclohex-3-en-1-yl) acetate.
What is the SMILES notation for (4-bromo-2-hydroxycyclohex-3-en-1-yl) acetate?
The canonical SMILES for (4-bromo-2-hydroxycyclohex-3-en-1-yl) acetate is CC(=O)OC1CCC(Br)=CC1O.
What is the InChIKey of (4-bromo-2-hydroxycyclohex-3-en-1-yl) acetate?
The InChIKey is HHDOACOXVAWIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO3/c1-5(10)12-8-3-2-6(9)4-7(8)11/h4,7-8,11H,2-3H2,1H3.
What are the key properties of (4-bromo-2-hydroxycyclohex-3-en-1-yl) acetate?
(4-bromo-2-hydroxycyclohex-3-en-1-yl) acetate has a molecular weight of 235.08 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-hydroxycyclohex-3-en-1-yl) acetate is sourced from PubChem (CID 69273944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).