3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid

C17H21BrO4 — CID 54547953

IUPAC3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid
SMILESC=C(C)C(=O)CCCCCCOc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C17H21BrO4/c1-12(2)15(19)7-5-3-4-6-10-22-16-9-8-13(17(20)21)11-14(16)18/h8-9,11H,1,3-7,10H2,2H3,(H,20,21)
InChIKeyZHWWEUYJBUVEPJ-UHFFFAOYSA-N
MW369.26 g/mol
LogP4.62
Rot. Bonds10

About 3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid

3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid (PubChem CID 54547953) has the molecular formula C17H21BrO4 and a molecular weight of 369.26 g/mol. Its IUPAC name is 3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid
PubChem CID54547953
Molecular FormulaC17H21BrO4
Molecular Weight369.26 g/mol
Exact Mass368.06
IUPAC Name3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid
SMILESC=C(C)C(=O)CCCCCCOc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C17H21BrO4/c1-12(2)15(19)7-5-3-4-6-10-22-16-9-8-13(17(20)21)11-14(16)18/h8-9,11H,1,3-7,10H2,2H3,(H,20,21)
InChIKeyZHWWEUYJBUVEPJ-UHFFFAOYSA-N
XLogP4.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-acetyloxyethoxy)-3-bromobenzoic acid
CID 123879601
3-bromo-4-(3-phenoxypropoxy)benzoic acid
CID 60665421
3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 62034237
4-(8-methyl-6,7-dioxonon-8-enoxy)benzoic acid
CID 67746583
3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid
CID 63050942
3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 63051967
1-(3-bromo-4-propoxyphenyl)nonan-1-one
CID 104657071
[3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate
CID 20548978
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
3-bromo-4-(2-cyclobutylethoxy)benzoic acid
CID 106206434
3,4-di(tridecoxy)benzoic acid
CID 66940296
1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone
CID 84712348

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid?
The IUPAC name of 3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid (CID 54547953) is 3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid.
What is the SMILES notation for 3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid?
The canonical SMILES for 3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid is C=C(C)C(=O)CCCCCCOc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid?
The InChIKey is ZHWWEUYJBUVEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO4/c1-12(2)15(19)7-5-3-4-6-10-22-16-9-8-13(17(20)21)11-14(16)18/h8-9,11H,1,3-7,10H2,2H3,(H,20,21).
What are the key properties of 3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid?
3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid has a molecular weight of 369.26 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid is sourced from PubChem (CID 54547953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).