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

C9H13BrO3 — CID 69275270

IUPAC(4-bromo-2-methoxycyclohex-3-en-1-yl) acetate
SMILESCOC1C=C(Br)CCC1OC(C)=O
InChIInChI=1S/C9H13BrO3/c1-6(11)13-8-4-3-7(10)5-9(8)12-2/h5,8-9H,3-4H2,1-2H3
InChIKeyLOVNUADBZXLUJU-UHFFFAOYSA-N
MW249.10 g/mol
LogP2.01
Rot. Bonds2

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

(4-bromo-2-methoxycyclohex-3-en-1-yl) acetate (PubChem CID 69275270) has the molecular formula C9H13BrO3 and a molecular weight of 249.10 g/mol. Its IUPAC name is (4-bromo-2-methoxycyclohex-3-en-1-yl) acetate.

Molecular Properties

Compound Name(4-bromo-2-methoxycyclohex-3-en-1-yl) acetate
PubChem CID69275270
Molecular FormulaC9H13BrO3
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Name(4-bromo-2-methoxycyclohex-3-en-1-yl) acetate
SMILESCOC1C=C(Br)CCC1OC(C)=O
InChIInChI=1S/C9H13BrO3/c1-6(11)13-8-4-3-7(10)5-9(8)12-2/h5,8-9H,3-4H2,1-2H3
InChIKeyLOVNUADBZXLUJU-UHFFFAOYSA-N
XLogP2.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methoxycyclohex-3-en-1-yl) acetate?
The IUPAC name of (4-bromo-2-methoxycyclohex-3-en-1-yl) acetate (CID 69275270) is (4-bromo-2-methoxycyclohex-3-en-1-yl) acetate.
What is the SMILES notation for (4-bromo-2-methoxycyclohex-3-en-1-yl) acetate?
The canonical SMILES for (4-bromo-2-methoxycyclohex-3-en-1-yl) acetate is COC1C=C(Br)CCC1OC(C)=O.
What is the InChIKey of (4-bromo-2-methoxycyclohex-3-en-1-yl) acetate?
The InChIKey is LOVNUADBZXLUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO3/c1-6(11)13-8-4-3-7(10)5-9(8)12-2/h5,8-9H,3-4H2,1-2H3.
What are the key properties of (4-bromo-2-methoxycyclohex-3-en-1-yl) acetate?
(4-bromo-2-methoxycyclohex-3-en-1-yl) acetate has a molecular weight of 249.10 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methoxycyclohex-3-en-1-yl) acetate is sourced from PubChem (CID 69275270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).