3,5-dibromo-4-(4,4-dimethylpentoxy)benzoic acid

C14H18Br2O3 — CID 114209514

IUPAC3,5-dibromo-4-(4,4-dimethylpentoxy)benzoic acid
SMILESCC(C)(C)CCCOc1c(Br)cc(C(=O)O)cc1Br
InChIInChI=1S/C14H18Br2O3/c1-14(2,3)5-4-6-19-12-10(15)7-9(13(17)18)8-11(12)16/h7-8H,4-6H2,1-3H3,(H,17,18)
InChIKeyGRNMLBYSZKTFPU-UHFFFAOYSA-N
MW394.10 g/mol
LogP5.11
Rot. Bonds5

About 3,5-dibromo-4-(4,4-dimethylpentoxy)benzoic acid

3,5-dibromo-4-(4,4-dimethylpentoxy)benzoic acid (PubChem CID 114209514) has the molecular formula C14H18Br2O3 and a molecular weight of 394.10 g/mol. Its IUPAC name is 3,5-dibromo-4-(4,4-dimethylpentoxy)benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-4-(4,4-dimethylpentoxy)benzoic acid
PubChem CID114209514
Molecular FormulaC14H18Br2O3
Molecular Weight394.10 g/mol
Exact Mass391.96
IUPAC Name3,5-dibromo-4-(4,4-dimethylpentoxy)benzoic acid
SMILESCC(C)(C)CCCOc1c(Br)cc(C(=O)O)cc1Br
InChIInChI=1S/C14H18Br2O3/c1-14(2,3)5-4-6-19-12-10(15)7-9(13(17)18)8-11(12)16/h7-8H,4-6H2,1-3H3,(H,17,18)
InChIKeyGRNMLBYSZKTFPU-UHFFFAOYSA-N
XLogP5.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.10
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-4-(3-methylbutoxy)benzoic acid
CID 107738445
3,5-dibromo-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 107738494
3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 107738631
3,5-dibromo-4-(ethoxymethoxy)benzoic acid
CID 107738656
3,5-dibromo-4-(2-hydroxypropoxy)benzoic acid
CID 107738565
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid
CID 63191880
3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
CID 43627109
3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 103694206
3,5-dibromo-4-(3,3-dimethylbutoxy)benzaldehyde
CID 107738096
4-amino-3-(4,4-dimethylpentoxy)benzoic acid
CID 114209628
1,3-dibromo-5-(chloromethyl)-2-(3,3-dimethylbutoxy)benzene
CID 107745345

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-(4,4-dimethylpentoxy)benzoic acid?
The IUPAC name of 3,5-dibromo-4-(4,4-dimethylpentoxy)benzoic acid (CID 114209514) is 3,5-dibromo-4-(4,4-dimethylpentoxy)benzoic acid.
What is the SMILES notation for 3,5-dibromo-4-(4,4-dimethylpentoxy)benzoic acid?
The canonical SMILES for 3,5-dibromo-4-(4,4-dimethylpentoxy)benzoic acid is CC(C)(C)CCCOc1c(Br)cc(C(=O)O)cc1Br.
What is the InChIKey of 3,5-dibromo-4-(4,4-dimethylpentoxy)benzoic acid?
The InChIKey is GRNMLBYSZKTFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O3/c1-14(2,3)5-4-6-19-12-10(15)7-9(13(17)18)8-11(12)16/h7-8H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 3,5-dibromo-4-(4,4-dimethylpentoxy)benzoic acid?
3,5-dibromo-4-(4,4-dimethylpentoxy)benzoic acid has a molecular weight of 394.10 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-(4,4-dimethylpentoxy)benzoic acid is sourced from PubChem (CID 114209514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).