3-bromo-5-hydroxy-4-octoxyphthalic acid

C16H21BrO6 — CID 174451963

IUPAC3-bromo-5-hydroxy-4-octoxyphthalic acid
SMILESCCCCCCCCOc1c(O)cc(C(=O)O)c(C(=O)O)c1Br
InChIInChI=1S/C16H21BrO6/c1-2-3-4-5-6-7-8-23-14-11(18)9-10(15(19)20)12(13(14)17)16(21)22/h9,18H,2-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyQZEQTBYGQPMSRN-UHFFFAOYSA-N
MW389.24 g/mol
LogP4.29
Rot. Bonds10

About 3-bromo-5-hydroxy-4-octoxyphthalic acid

3-bromo-5-hydroxy-4-octoxyphthalic acid (PubChem CID 174451963) has the molecular formula C16H21BrO6 and a molecular weight of 389.24 g/mol. Its IUPAC name is 3-bromo-5-hydroxy-4-octoxyphthalic acid.

Molecular Properties

Compound Name3-bromo-5-hydroxy-4-octoxyphthalic acid
PubChem CID174451963
Molecular FormulaC16H21BrO6
Molecular Weight389.24 g/mol
Exact Mass388.05
IUPAC Name3-bromo-5-hydroxy-4-octoxyphthalic acid
SMILESCCCCCCCCOc1c(O)cc(C(=O)O)c(C(=O)O)c1Br
InChIInChI=1S/C16H21BrO6/c1-2-3-4-5-6-7-8-23-14-11(18)9-10(15(19)20)12(13(14)17)16(21)22/h9,18H,2-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyQZEQTBYGQPMSRN-UHFFFAOYSA-N
XLogP4.29
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-5-hydroxy-4-octoxyphthalic 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

3-bromo-5-hydroxy-4-propoxyphthalic acid
CID 174437487
3-bromo-5-hexoxy-4-(2-hydroxypropoxy)phthalic acid
CID 174451976
2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid
CID 87860190
5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87860478
2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666
2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
CID 87860844
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2,3-dihydroxy-6-nonoxy-5-octylbenzoic acid
CID 87860647
2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid
CID 87860397
2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid
CID 87859914
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
2,3,5,6-tetrafluoro-4-octoxybenzoic acid
CID 14793573

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-hydroxy-4-octoxyphthalic acid?
The IUPAC name of 3-bromo-5-hydroxy-4-octoxyphthalic acid (CID 174451963) is 3-bromo-5-hydroxy-4-octoxyphthalic acid.
What is the SMILES notation for 3-bromo-5-hydroxy-4-octoxyphthalic acid?
The canonical SMILES for 3-bromo-5-hydroxy-4-octoxyphthalic acid is CCCCCCCCOc1c(O)cc(C(=O)O)c(C(=O)O)c1Br.
What is the InChIKey of 3-bromo-5-hydroxy-4-octoxyphthalic acid?
The InChIKey is QZEQTBYGQPMSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO6/c1-2-3-4-5-6-7-8-23-14-11(18)9-10(15(19)20)12(13(14)17)16(21)22/h9,18H,2-8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-bromo-5-hydroxy-4-octoxyphthalic acid?
3-bromo-5-hydroxy-4-octoxyphthalic acid has a molecular weight of 389.24 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-hydroxy-4-octoxyphthalic acid is sourced from PubChem (CID 174451963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).