2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid

C16H19BrO4 — CID 103975096

IUPAC2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid
SMILESCCOC(=O)C(CC=C(C)C)(C(=O)O)c1ccccc1Br
InChIInChI=1S/C16H19BrO4/c1-4-21-15(20)16(14(18)19,10-9-11(2)3)12-7-5-6-8-13(12)17/h5-9H,4,10H2,1-3H3,(H,18,19)
InChIKeyAHMOCVKOYGXUIK-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.69
Rot. Bonds6

About 2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid

2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid (PubChem CID 103975096) has the molecular formula C16H19BrO4 and a molecular weight of 355.23 g/mol. Its IUPAC name is 2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid.

Molecular Properties

Compound Name2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid
PubChem CID103975096
Molecular FormulaC16H19BrO4
Molecular Weight355.23 g/mol
Exact Mass354.05
IUPAC Name2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid
SMILESCCOC(=O)C(CC=C(C)C)(C(=O)O)c1ccccc1Br
InChIInChI=1S/C16H19BrO4/c1-4-21-15(20)16(14(18)19,10-9-11(2)3)12-7-5-6-8-13(12)17/h5-9H,4,10H2,1-3H3,(H,18,19)
InChIKeyAHMOCVKOYGXUIK-UHFFFAOYSA-N
XLogP3.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103975095
2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid
CID 103975091
2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid
CID 103974975
ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62396991
3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103985457
2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid
CID 103974790
ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate
CID 102412333
2-(2-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103974934
2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid
CID 103974974
ethyl 2-(2-bromophenyl)-2-(2-methoxyethylamino)propanoate
CID 62540113
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
CID 103974572
2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid
CID 113361923

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid?
The IUPAC name of 2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid (CID 103975096) is 2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid.
What is the SMILES notation for 2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid?
The canonical SMILES for 2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid is CCOC(=O)C(CC=C(C)C)(C(=O)O)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid?
The InChIKey is AHMOCVKOYGXUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO4/c1-4-21-15(20)16(14(18)19,10-9-11(2)3)12-7-5-6-8-13(12)17/h5-9H,4,10H2,1-3H3,(H,18,19).
What are the key properties of 2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid?
2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid has a molecular weight of 355.23 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid is sourced from PubChem (CID 103975096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).