2-butoxy-6-fluoro-4-methylbenzoic acid;2-butoxy-4-methylbenzoic acid;2-ethoxy-4-methylbenzoic acid;2-fluoro-4-methyl-6-propoxybenzoic acid;2-methoxy-4-methylbenzoic acid;4-methyl-2-(2-methylpropoxy)benzoic acid;4-methyl-2-(oxetan-3-ylsulfanyl)benzoic acid;4-methyl-2-propan-2-yloxybenzoic acid;4-methyl-2-propoxybenzoic acid

C99H122F2O27S — CID 160723772

About 2-butoxy-6-fluoro-4-methylbenzoic acid;2-butoxy-4-methylbenzoic acid;2-ethoxy-4-methylbenzoic acid;2-fluoro-4-methyl-6-propoxybenzoic acid;2-methoxy-4-methylbenzoic acid;4-methyl-2-(2-methylpropoxy)benzoic acid;4-methyl-2-(oxetan-3-ylsulfanyl)benzoic acid;4-methyl-2-propan-2-yloxybenzoic acid;4-methyl-2-propoxybenzoic acid

2-butoxy-6-fluoro-4-methylbenzoic acid;2-butoxy-4-methylbenzoic acid;2-ethoxy-4-methylbenzoic acid;2-fluoro-4-methyl-6-propoxybenzoic acid;2-methoxy-4-methylbenzoic acid;4-methyl-2-(2-methylpropoxy)benzoic acid;4-methyl-2-(oxetan-3-ylsulfanyl)benzoic acid;4-methyl-2-propan-2-yloxybenzoic acid;4-methyl-2-propoxybenzoic acid (PubChem CID 160723772) has the molecular formula C99H122F2O27S and a molecular weight of 1814.10 g/mol. Its IUPAC name is 2-butoxy-6-fluoro-4-methylbenzoic acid;2-butoxy-4-methylbenzoic acid;2-ethoxy-4-methylbenzoic acid;2-fluoro-4-methyl-6-propoxybenzoic acid;2-methoxy-4-methylbenzoic acid;4-methyl-2-(2-methylpropoxy)benzoic acid;4-methyl-2-(oxetan-3-ylsulfanyl)benzoic acid;4-methyl-2-propan-2-yloxybenzoic acid;4-methyl-2-propoxybenzoic acid.

Molecular Properties

• Compound Name: 2-butoxy-6-fluoro-4-methylbenzoic acid;2-butoxy-4-methylbenzoic acid;2-ethoxy-4-methylbenzoic acid;2-fluoro-4-methyl-6-propoxybenzoic acid;2-methoxy-4-methylbenzoic acid;4-methyl-2-(2-methylpropoxy)benzoic acid;4-methyl-2-(oxetan-3-ylsulfanyl)benzoic acid;4-methyl-2-propan-2-yloxybenzoic acid;4-methyl-2-propoxybenzoic acid
• PubChem CID: 160723772
• Molecular Formula: C99H122F2O27S
• Molecular Weight: 1814.10 g/mol
• Exact Mass: 1812.79
• IUPAC Name: 2-butoxy-6-fluoro-4-methylbenzoic acid;2-butoxy-4-methylbenzoic acid;2-ethoxy-4-methylbenzoic acid;2-fluoro-4-methyl-6-propoxybenzoic acid;2-methoxy-4-methylbenzoic acid;4-methyl-2-(2-methylpropoxy)benzoic acid;4-methyl-2-(oxetan-3-ylsulfanyl)benzoic acid;4-methyl-2-propan-2-yloxybenzoic acid;4-methyl-2-propoxybenzoic acid
• SMILES: CCCCOc1cc(C)cc(F)c1C(=O)O.CCCCOc1cc(C)ccc1C(=O)O.CCCOc1cc(C)cc(F)c1C(=O)O.CCCOc1cc(C)ccc1C(=O)O.CCOc1cc(C)ccc1C(=O)O.COc1cc(C)ccc1C(=O)O.Cc1ccc(C(=O)O)c(OC(C)C)c1.Cc1ccc(C(=O)O)c(OCC(C)C)c1.Cc1ccc(C(=O)O)c(SC2COC2)c1
• InChI: InChI=1S/C12H15FO3.2C12H16O3.C11H13FO3.C11H12O3S.2C11H14O3.C10H12O3.C9H10O3/c1-3-4-5-16-10-7-8(2)6-9(13)11(10)12(14)15;1-8(2)7-15-11-6-9(3)4-5-10(11)12(13)14;1-3-4-7-15-11-8-9(2)5-6-10(11)12(13)14;1-3-4-15-9-6-7(2)5-8(12)10(9)11(13)14;1-7-2-3-9(11(12)13)10(4-7)15-8-5-14-6-8;1-7(2)14-10-6-8(3)4-5-9(10)11(12)13;1-3-6-14-10-7-8(2)4-5-9(10)11(12)13;1-3-13-9-6-7(2)4-5-8(9)10(11)12;1-6-3-4-7(9(10)11)8(5-6)12-2/h6-7H,3-5H2,1-2H3,(H,14,15);4-6,8H,7H2,1-3H3,(H,13,14);5-6,8H,3-4,7H2,1-2H3,(H,13,14);5-6H,3-4H2,1-2H3,(H,13,14);2-4,8H,5-6H2,1H3,(H,12,13);4-7H,1-3H3,(H,12,13);4-5,7H,3,6H2,1-2H3,(H,12,13);4-6H,3H2,1-2H3,(H,11,12);3-5H,1-2H3,(H,10,11)
• InChIKey: RTKZUIIPNHQXCF-UHFFFAOYSA-N
• XLogP: 22.17
• TPSA: 418.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1814.10
LogP ≤ 5	22.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-6-fluoro-4-methylbenzoic acid;2-butoxy-4-methylbenzoic acid;2-ethoxy-4-methylbenzoic acid;2-fluoro-4-methyl-6-propoxybenzoic acid;2-methoxy-4-methylbenzoic acid;4-methyl-2-(2-methylpropoxy)benzoic acid;4-methyl-2-(oxetan-3-ylsulfanyl)benzoic acid;4-methyl-2-propan-2-yloxybenzoic acid;4-methyl-2-propoxybenzoic acid?

The IUPAC name of 2-butoxy-6-fluoro-4-methylbenzoic acid;2-butoxy-4-methylbenzoic acid;2-ethoxy-4-methylbenzoic acid;2-fluoro-4-methyl-6-propoxybenzoic acid;2-methoxy-4-methylbenzoic acid;4-methyl-2-(2-methylpropoxy)benzoic acid;4-methyl-2-(oxetan-3-ylsulfanyl)benzoic acid;4-methyl-2-propan-2-yloxybenzoic acid;4-methyl-2-propoxybenzoic acid (CID 160723772) is 2-butoxy-6-fluoro-4-methylbenzoic acid;2-butoxy-4-methylbenzoic acid;2-ethoxy-4-methylbenzoic acid;2-fluoro-4-methyl-6-propoxybenzoic acid;2-methoxy-4-methylbenzoic acid;4-methyl-2-(2-methylpropoxy)benzoic acid;4-methyl-2-(oxetan-3-ylsulfanyl)benzoic acid;4-methyl-2-propan-2-yloxybenzoic acid;4-methyl-2-propoxybenzoic acid.

What is the SMILES notation for 2-butoxy-6-fluoro-4-methylbenzoic acid;2-butoxy-4-methylbenzoic acid;2-ethoxy-4-methylbenzoic acid;2-fluoro-4-methyl-6-propoxybenzoic acid;2-methoxy-4-methylbenzoic acid;4-methyl-2-(2-methylpropoxy)benzoic acid;4-methyl-2-(oxetan-3-ylsulfanyl)benzoic acid;4-methyl-2-propan-2-yloxybenzoic acid;4-methyl-2-propoxybenzoic acid?

The canonical SMILES for 2-butoxy-6-fluoro-4-methylbenzoic acid;2-butoxy-4-methylbenzoic acid;2-ethoxy-4-methylbenzoic acid;2-fluoro-4-methyl-6-propoxybenzoic acid;2-methoxy-4-methylbenzoic acid;4-methyl-2-(2-methylpropoxy)benzoic acid;4-methyl-2-(oxetan-3-ylsulfanyl)benzoic acid;4-methyl-2-propan-2-yloxybenzoic acid;4-methyl-2-propoxybenzoic acid is CCCCOc1cc(C)cc(F)c1C(=O)O.CCCCOc1cc(C)ccc1C(=O)O.CCCOc1cc(C)cc(F)c1C(=O)O.CCCOc1cc(C)ccc1C(=O)O.CCOc1cc(C)ccc1C(=O)O.COc1cc(C)ccc1C(=O)O.Cc1ccc(C(=O)O)c(OC(C)C)c1.Cc1ccc(C(=O)O)c(OCC(C)C)c1.Cc1ccc(C(=O)O)c(SC2COC2)c1.

What is the InChIKey of 2-butoxy-6-fluoro-4-methylbenzoic acid;2-butoxy-4-methylbenzoic acid;2-ethoxy-4-methylbenzoic acid;2-fluoro-4-methyl-6-propoxybenzoic acid;2-methoxy-4-methylbenzoic acid;4-methyl-2-(2-methylpropoxy)benzoic acid;4-methyl-2-(oxetan-3-ylsulfanyl)benzoic acid;4-methyl-2-propan-2-yloxybenzoic acid;4-methyl-2-propoxybenzoic acid?

The InChIKey is RTKZUIIPNHQXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3.2C12H16O3.C11H13FO3.C11H12O3S.2C11H14O3.C10H12O3.C9H10O3/c1-3-4-5-16-10-7-8(2)6-9(13)11(10)12(14)15;1-8(2)7-15-11-6-9(3)4-5-10(11)12(13)14;1-3-4-7-15-11-8-9(2)5-6-10(11)12(13)14;1-3-4-15-9-6-7(2)5-8(12)10(9)11(13)14;1-7-2-3-9(11(12)13)10(4-7)15-8-5-14-6-8;1-7(2)14-10-6-8(3)4-5-9(10)11(12)13;1-3-6-14-10-7-8(2)4-5-9(10)11(12)13;1-3-13-9-6-7(2)4-5-8(9)10(11)12;1-6-3-4-7(9(10)11)8(5-6)12-2/h6-7H,3-5H2,1-2H3,(H,14,15);4-6,8H,7H2,1-3H3,(H,13,14);5-6,8H,3-4,7H2,1-2H3,(H,13,14);5-6H,3-4H2,1-2H3,(H,13,14);2-4,8H,5-6H2,1H3,(H,12,13);4-7H,1-3H3,(H,12,13);4-5,7H,3,6H2,1-2H3,(H,12,13);4-6H,3H2,1-2H3,(H,11,12);3-5H,1-2H3,(H,10,11).

What are the key properties of 2-butoxy-6-fluoro-4-methylbenzoic acid;2-butoxy-4-methylbenzoic acid;2-ethoxy-4-methylbenzoic acid;2-fluoro-4-methyl-6-propoxybenzoic acid;2-methoxy-4-methylbenzoic acid;4-methyl-2-(2-methylpropoxy)benzoic acid;4-methyl-2-(oxetan-3-ylsulfanyl)benzoic acid;4-methyl-2-propan-2-yloxybenzoic acid;4-methyl-2-propoxybenzoic acid?

2-butoxy-6-fluoro-4-methylbenzoic acid;2-butoxy-4-methylbenzoic acid;2-ethoxy-4-methylbenzoic acid;2-fluoro-4-methyl-6-propoxybenzoic acid;2-methoxy-4-methylbenzoic acid;4-methyl-2-(2-methylpropoxy)benzoic acid;4-methyl-2-(oxetan-3-ylsulfanyl)benzoic acid;4-methyl-2-propan-2-yloxybenzoic acid;4-methyl-2-propoxybenzoic acid has a molecular weight of 1814.10 g/mol, XLogP of 22.17, 33 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butoxy-6-fluoro-4-methylbenzoic acid;2-butoxy-4-methylbenzoic acid;2-ethoxy-4-methylbenzoic acid;2-fluoro-4-methyl-6-propoxybenzoic acid;2-methoxy-4-methylbenzoic acid;4-methyl-2-(2-methylpropoxy)benzoic acid;4-methyl-2-(oxetan-3-ylsulfanyl)benzoic acid;4-methyl-2-propan-2-yloxybenzoic acid;4-methyl-2-propoxybenzoic acid is sourced from PubChem (CID 160723772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).