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

C12H14Br2O3 — CID 107738445

IUPAC3,5-dibromo-4-(3-methylbutoxy)benzoic acid
SMILESCC(C)CCOc1c(Br)cc(C(=O)O)cc1Br
InChIInChI=1S/C12H14Br2O3/c1-7(2)3-4-17-11-9(13)5-8(12(15)16)6-10(11)14/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyRKGGWKHGSUQNBR-UHFFFAOYSA-N
MW366.05 g/mol
LogP4.33
Rot. Bonds5

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

3,5-dibromo-4-(3-methylbutoxy)benzoic acid (PubChem CID 107738445) has the molecular formula C12H14Br2O3 and a molecular weight of 366.05 g/mol. Its IUPAC name is 3,5-dibromo-4-(3-methylbutoxy)benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-4-(3-methylbutoxy)benzoic acid
PubChem CID107738445
Molecular FormulaC12H14Br2O3
Molecular Weight366.05 g/mol
Exact Mass363.93
IUPAC Name3,5-dibromo-4-(3-methylbutoxy)benzoic acid
SMILESCC(C)CCOc1c(Br)cc(C(=O)O)cc1Br
InChIInChI=1S/C12H14Br2O3/c1-7(2)3-4-17-11-9(13)5-8(12(15)16)6-10(11)14/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyRKGGWKHGSUQNBR-UHFFFAOYSA-N
XLogP4.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.05
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dibromo-4-(2-hydroxypropoxy)benzoic acid
CID 107738565
3,5-dibromo-4-(4,4-dimethylpentoxy)benzoic acid
CID 114209514
3,5-dibromo-4-propan-2-yloxybenzoic acid
CID 67041563
3,5-dibromo-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 107738494
[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 9268397
3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 107738631
3,5-dibromo-4-(ethoxymethoxy)benzoic acid
CID 107738656
3-amino-5-(3-methylbutoxy)benzoic acid
CID 58060898
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
CID 43627109
3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid
CID 8706851
3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 103694206

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-(3-methylbutoxy)benzoic acid?
The IUPAC name of 3,5-dibromo-4-(3-methylbutoxy)benzoic acid (CID 107738445) is 3,5-dibromo-4-(3-methylbutoxy)benzoic acid.
What is the SMILES notation for 3,5-dibromo-4-(3-methylbutoxy)benzoic acid?
The canonical SMILES for 3,5-dibromo-4-(3-methylbutoxy)benzoic acid is CC(C)CCOc1c(Br)cc(C(=O)O)cc1Br.
What is the InChIKey of 3,5-dibromo-4-(3-methylbutoxy)benzoic acid?
The InChIKey is RKGGWKHGSUQNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O3/c1-7(2)3-4-17-11-9(13)5-8(12(15)16)6-10(11)14/h5-7H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3,5-dibromo-4-(3-methylbutoxy)benzoic acid?
3,5-dibromo-4-(3-methylbutoxy)benzoic acid has a molecular weight of 366.05 g/mol, XLogP of 4.33, 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-(3-methylbutoxy)benzoic acid is sourced from PubChem (CID 107738445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).