ethyl 2-(2-bromo-6-methylphenoxy)-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)acetate

C19H23BrO5 — CID 138544629

IUPACethyl 2-(2-bromo-6-methylphenoxy)-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)acetate
SMILESCCOC(=O)C(Oc1c(C)cccc1Br)C1=CCC2(CC1)OCCO2
InChIInChI=1S/C19H23BrO5/c1-3-22-18(21)17(25-16-13(2)5-4-6-15(16)20)14-7-9-19(10-8-14)23-11-12-24-19/h4-7,17H,3,8-12H2,1-2H3
InChIKeyZGDVIOSLRSQJSI-UHFFFAOYSA-N
MW411.29 g/mol
LogP3.92
Rot. Bonds5

About ethyl 2-(2-bromo-6-methylphenoxy)-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)acetate

ethyl 2-(2-bromo-6-methylphenoxy)-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)acetate (PubChem CID 138544629) has the molecular formula C19H23BrO5 and a molecular weight of 411.29 g/mol. Its IUPAC name is ethyl 2-(2-bromo-6-methylphenoxy)-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-6-methylphenoxy)-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)acetate
PubChem CID138544629
Molecular FormulaC19H23BrO5
Molecular Weight411.29 g/mol
Exact Mass410.07
IUPAC Nameethyl 2-(2-bromo-6-methylphenoxy)-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)acetate
SMILESCCOC(=O)C(Oc1c(C)cccc1Br)C1=CCC2(CC1)OCCO2
InChIInChI=1S/C19H23BrO5/c1-3-22-18(21)17(25-16-13(2)5-4-6-15(16)20)14-7-9-19(10-8-14)23-11-12-24-19/h4-7,17H,3,8-12H2,1-2H3
InChIKeyZGDVIOSLRSQJSI-UHFFFAOYSA-N
XLogP3.92
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-6-methylphenoxy)-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)acetate?
The IUPAC name of ethyl 2-(2-bromo-6-methylphenoxy)-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)acetate (CID 138544629) is ethyl 2-(2-bromo-6-methylphenoxy)-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)acetate.
What is the SMILES notation for ethyl 2-(2-bromo-6-methylphenoxy)-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)acetate?
The canonical SMILES for ethyl 2-(2-bromo-6-methylphenoxy)-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)acetate is CCOC(=O)C(Oc1c(C)cccc1Br)C1=CCC2(CC1)OCCO2.
What is the InChIKey of ethyl 2-(2-bromo-6-methylphenoxy)-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)acetate?
The InChIKey is ZGDVIOSLRSQJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrO5/c1-3-22-18(21)17(25-16-13(2)5-4-6-15(16)20)14-7-9-19(10-8-14)23-11-12-24-19/h4-7,17H,3,8-12H2,1-2H3.
What are the key properties of ethyl 2-(2-bromo-6-methylphenoxy)-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)acetate?
ethyl 2-(2-bromo-6-methylphenoxy)-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)acetate has a molecular weight of 411.29 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-6-methylphenoxy)-2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)acetate is sourced from PubChem (CID 138544629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).