2-butoxy-6-chloro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-cyclopropyloxy-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-4,6-dimethylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-methoxy-4,6-dimethylbenzoic acid

C102H122ClFO29 — CID 160831582

IUPAC2-butoxy-6-chloro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-cyclopropyloxy-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-4,6-dimethylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-methoxy-4,6-dimethylbenzoic acid
SMILESCCCCOc1cc(C)cc(Cl)c1C(=O)O.CCOc1cc(C)cc(C)c1C(=O)O.CCOc1cc(C)cc(OC)c1C(=O)O.COc1cc(C)cc(C)c1C(=O)O.COc1cc(C)cc(OC)c1C(=O)O.Cc1cc(F)c(C(=O)O)c(OC2CCC2)c1.Cc1ccc(C(=O)O)c(OC2CC2)c1.Cc1ccc(C(=O)O)c(OC2CCC2)c1.Cc1ccc(C(=O)O)c(OC2CCCC2)c1
InChIInChI=1S/C13H16O3.C12H15ClO3.C12H13FO3.C12H14O3.C11H14O4.C11H12O3.C11H14O3.C10H12O4.C10H12O3/c1-9-6-7-11(13(14)15)12(8-9)16-10-4-2-3-5-10;1-3-4-5-16-10-7-8(2)6-9(13)11(10)12(14)15;1-7-5-9(13)11(12(14)15)10(6-7)16-8-3-2-4-8;1-8-5-6-10(12(13)14)11(7-8)15-9-3-2-4-9;1-4-15-9-6-7(2)5-8(14-3)10(9)11(12)13;1-7-2-5-9(11(12)13)10(6-7)14-8-3-4-8;1-4-14-9-6-7(2)5-8(3)10(9)11(12)13;1-6-4-7(13-2)9(10(11)12)8(5-6)14-3;1-6-4-7(2)9(10(11)12)8(5-6)13-3/h6-8,10H,2-5H2,1H3,(H,14,15);6-7H,3-5H2,1-2H3,(H,14,15);5-6,8H,2-4H2,1H3,(H,14,15);5-7,9H,2-4H2,1H3,(H,13,14);5-6H,4H2,1-3H3,(H,12,13);2,5-6,8H,3-4H2,1H3,(H,12,13);5-6H,4H2,1-3H3,(H,12,13);4-5H,1-3H3,(H,11,12);4-5H,1-3H3,(H,11,12)
InChIKeySGWCREAQRVAXJC-UHFFFAOYSA-N
MW1866.52 g/mol
LogP22.38
Rot. Bonds29

About 2-butoxy-6-chloro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-cyclopropyloxy-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-4,6-dimethylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-methoxy-4,6-dimethylbenzoic acid

2-butoxy-6-chloro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-cyclopropyloxy-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-4,6-dimethylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-methoxy-4,6-dimethylbenzoic acid (PubChem CID 160831582) has the molecular formula C102H122ClFO29 and a molecular weight of 1866.52 g/mol. Its IUPAC name is 2-butoxy-6-chloro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-cyclopropyloxy-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-4,6-dimethylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-methoxy-4,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-butoxy-6-chloro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-cyclopropyloxy-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-4,6-dimethylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-methoxy-4,6-dimethylbenzoic acid
PubChem CID160831582
Molecular FormulaC102H122ClFO29
Molecular Weight1866.52 g/mol
Exact Mass1864.77
IUPAC Name2-butoxy-6-chloro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-cyclopropyloxy-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-4,6-dimethylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-methoxy-4,6-dimethylbenzoic acid
SMILESCCCCOc1cc(C)cc(Cl)c1C(=O)O.CCOc1cc(C)cc(C)c1C(=O)O.CCOc1cc(C)cc(OC)c1C(=O)O.COc1cc(C)cc(C)c1C(=O)O.COc1cc(C)cc(OC)c1C(=O)O.Cc1cc(F)c(C(=O)O)c(OC2CCC2)c1.Cc1ccc(C(=O)O)c(OC2CC2)c1.Cc1ccc(C(=O)O)c(OC2CCC2)c1.Cc1ccc(C(=O)O)c(OC2CCCC2)c1
InChIInChI=1S/C13H16O3.C12H15ClO3.C12H13FO3.C12H14O3.C11H14O4.C11H12O3.C11H14O3.C10H12O4.C10H12O3/c1-9-6-7-11(13(14)15)12(8-9)16-10-4-2-3-5-10;1-3-4-5-16-10-7-8(2)6-9(13)11(10)12(14)15;1-7-5-9(13)11(12(14)15)10(6-7)16-8-3-2-4-8;1-8-5-6-10(12(13)14)11(7-8)15-9-3-2-4-9;1-4-15-9-6-7(2)5-8(14-3)10(9)11(12)13;1-7-2-5-9(11(12)13)10(6-7)14-8-3-4-8;1-4-14-9-6-7(2)5-8(3)10(9)11(12)13;1-6-4-7(13-2)9(10(11)12)8(5-6)14-3;1-6-4-7(2)9(10(11)12)8(5-6)13-3/h6-8,10H,2-5H2,1H3,(H,14,15);6-7H,3-5H2,1-2H3,(H,14,15);5-6,8H,2-4H2,1H3,(H,14,15);5-7,9H,2-4H2,1H3,(H,13,14);5-6H,4H2,1-3H3,(H,12,13);2,5-6,8H,3-4H2,1H3,(H,12,13);5-6H,4H2,1-3H3,(H,12,13);4-5H,1-3H3,(H,11,12);4-5H,1-3H3,(H,11,12)
InChIKeySGWCREAQRVAXJC-UHFFFAOYSA-N
XLogP22.38
TPSA437.23 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001866.52
LogP ≤ 522.38
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-butoxy-6-chloro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-cyclopropyloxy-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-4,6-dimethylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-methoxy-4,6-dimethylbenzoic acid with MolForge

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Related Compounds

2-butoxy-6-chloro-4-methylbenzoic acid;2-cyclobutyloxy-3-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-cyclopropyloxy-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-4,6-dimethylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-fluoro-4-methyl-6-propylbenzoic acid;2-methoxy-4,6-dimethylbenzoic acid;4-methyl-2-(2-methylpropoxy)benzoic acid;4-methyl-2-(2-methylpropyl)benzoic acid;4-methyl-2-propylbenzoic acid
CID 161167700
2-butoxy-6-chloro-4-methylbenzoic acid;2-chloro-4-methyl-6-propylbenzoic acid;2-cyclobutyloxy-3-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-(difluoromethoxy)-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-ethyl-4-methylbenzoic acid;2-fluoro-4-methyl-6-propylbenzoic acid;2-(2-hydroxyethoxy)-4-methylbenzoic acid;4-methyl-2-(2-methylpropyl)benzoic acid;4-methyl-2-propylbenzoic acid
CID 161267688
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
2-cyclobutyloxy-4-methylbenzoic acid
CID 62700894
2-cyclopentyloxy-4-propoxybenzoic acid
CID 43472393
2-ethoxy-4,6-dimethylbenzoic acid
CID 22956565
2-butoxy-4-[4-(2-carboxy-5-methylphenoxy)-3-methylbutyl]-6-fluorobenzoic acid
CID 146552682
2-(3-ethoxypropoxy)-4-methylbenzoic acid
CID 65176172
2-cyclohexyloxy-4-methoxybenzoic acid
CID 61269041
4-chloro-2-cyclohexyloxybenzoic acid
CID 61379499
2-(2-ethoxyethoxy)-4-methylbenzoic acid
CID 60676352
4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65158770

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-6-chloro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-cyclopropyloxy-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-4,6-dimethylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-methoxy-4,6-dimethylbenzoic acid?
The IUPAC name of 2-butoxy-6-chloro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-cyclopropyloxy-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-4,6-dimethylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-methoxy-4,6-dimethylbenzoic acid (CID 160831582) is 2-butoxy-6-chloro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-cyclopropyloxy-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-4,6-dimethylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-methoxy-4,6-dimethylbenzoic acid.
What is the SMILES notation for 2-butoxy-6-chloro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-cyclopropyloxy-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-4,6-dimethylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-methoxy-4,6-dimethylbenzoic acid?
The canonical SMILES for 2-butoxy-6-chloro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-cyclopropyloxy-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-4,6-dimethylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-methoxy-4,6-dimethylbenzoic acid is CCCCOc1cc(C)cc(Cl)c1C(=O)O.CCOc1cc(C)cc(C)c1C(=O)O.CCOc1cc(C)cc(OC)c1C(=O)O.COc1cc(C)cc(C)c1C(=O)O.COc1cc(C)cc(OC)c1C(=O)O.Cc1cc(F)c(C(=O)O)c(OC2CCC2)c1.Cc1ccc(C(=O)O)c(OC2CC2)c1.Cc1ccc(C(=O)O)c(OC2CCC2)c1.Cc1ccc(C(=O)O)c(OC2CCCC2)c1.
What is the InChIKey of 2-butoxy-6-chloro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-cyclopropyloxy-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-4,6-dimethylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-methoxy-4,6-dimethylbenzoic acid?
The InChIKey is SGWCREAQRVAXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3.C12H15ClO3.C12H13FO3.C12H14O3.C11H14O4.C11H12O3.C11H14O3.C10H12O4.C10H12O3/c1-9-6-7-11(13(14)15)12(8-9)16-10-4-2-3-5-10;1-3-4-5-16-10-7-8(2)6-9(13)11(10)12(14)15;1-7-5-9(13)11(12(14)15)10(6-7)16-8-3-2-4-8;1-8-5-6-10(12(13)14)11(7-8)15-9-3-2-4-9;1-4-15-9-6-7(2)5-8(14-3)10(9)11(12)13;1-7-2-5-9(11(12)13)10(6-7)14-8-3-4-8;1-4-14-9-6-7(2)5-8(3)10(9)11(12)13;1-6-4-7(13-2)9(10(11)12)8(5-6)14-3;1-6-4-7(2)9(10(11)12)8(5-6)13-3/h6-8,10H,2-5H2,1H3,(H,14,15);6-7H,3-5H2,1-2H3,(H,14,15);5-6,8H,2-4H2,1H3,(H,14,15);5-7,9H,2-4H2,1H3,(H,13,14);5-6H,4H2,1-3H3,(H,12,13);2,5-6,8H,3-4H2,1H3,(H,12,13);5-6H,4H2,1-3H3,(H,12,13);4-5H,1-3H3,(H,11,12);4-5H,1-3H3,(H,11,12).
What are the key properties of 2-butoxy-6-chloro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-cyclopropyloxy-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-4,6-dimethylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-methoxy-4,6-dimethylbenzoic acid?
2-butoxy-6-chloro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-cyclopropyloxy-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-4,6-dimethylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-methoxy-4,6-dimethylbenzoic acid has a molecular weight of 1866.52 g/mol, XLogP of 22.38, 29 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-6-chloro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-cyclopropyloxy-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-4,6-dimethylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-methoxy-4,6-dimethylbenzoic acid is sourced from PubChem (CID 160831582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).