2-(2-methylbutan-2-yl)-5-(2-methylpentoxy)benzoic acid

C18H28O3 — CID 138657502

IUPAC2-(2-methylbutan-2-yl)-5-(2-methylpentoxy)benzoic acid
SMILESCCCC(C)COc1ccc(C(C)(C)CC)c(C(=O)O)c1
InChIInChI=1S/C18H28O3/c1-6-8-13(3)12-21-14-9-10-16(18(4,5)7-2)15(11-14)17(19)20/h9-11,13H,6-8,12H2,1-5H3,(H,19,20)
InChIKeyBAICHYJAHIVTSX-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.89
Rot. Bonds8

About 2-(2-methylbutan-2-yl)-5-(2-methylpentoxy)benzoic acid

2-(2-methylbutan-2-yl)-5-(2-methylpentoxy)benzoic acid (PubChem CID 138657502) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yl)-5-(2-methylpentoxy)benzoic acid.

Molecular Properties

Compound Name2-(2-methylbutan-2-yl)-5-(2-methylpentoxy)benzoic acid
PubChem CID138657502
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name2-(2-methylbutan-2-yl)-5-(2-methylpentoxy)benzoic acid
SMILESCCCC(C)COc1ccc(C(C)(C)CC)c(C(=O)O)c1
InChIInChI=1S/C18H28O3/c1-6-8-13(3)12-21-14-9-10-16(18(4,5)7-2)15(11-14)17(19)20/h9-11,13H,6-8,12H2,1-5H3,(H,19,20)
InChIKeyBAICHYJAHIVTSX-UHFFFAOYSA-N
XLogP4.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2-(2-methylpentoxy)benzoic acid
CID 107014556
2-amino-5-(2-methylpentoxy)benzamide
CID 103284498
N'-hydroxy-5-(2-methylpentoxy)-2-(trifluoromethyl)benzenecarboximidamide
CID 103283898
2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid
CID 62264681
3-chloro-2-(2-methylpentoxy)benzoic acid
CID 112612032
1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone
CID 103283993
5-(2-aminopropoxy)-2-fluorobenzoic acid;hydrochloride
CID 170915770
2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid
CID 103283258
3-(2-methylbutoxy)naphthalene-2-carboxylic acid
CID 62104724
3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid
CID 62265882
7-(2-methylpentoxy)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 114091344
2-(2-methylpentoxy)quinoline-4-carboxylic acid
CID 103283216

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-yl)-5-(2-methylpentoxy)benzoic acid?
The IUPAC name of 2-(2-methylbutan-2-yl)-5-(2-methylpentoxy)benzoic acid (CID 138657502) is 2-(2-methylbutan-2-yl)-5-(2-methylpentoxy)benzoic acid.
What is the SMILES notation for 2-(2-methylbutan-2-yl)-5-(2-methylpentoxy)benzoic acid?
The canonical SMILES for 2-(2-methylbutan-2-yl)-5-(2-methylpentoxy)benzoic acid is CCCC(C)COc1ccc(C(C)(C)CC)c(C(=O)O)c1.
What is the InChIKey of 2-(2-methylbutan-2-yl)-5-(2-methylpentoxy)benzoic acid?
The InChIKey is BAICHYJAHIVTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-6-8-13(3)12-21-14-9-10-16(18(4,5)7-2)15(11-14)17(19)20/h9-11,13H,6-8,12H2,1-5H3,(H,19,20).
What are the key properties of 2-(2-methylbutan-2-yl)-5-(2-methylpentoxy)benzoic acid?
2-(2-methylbutan-2-yl)-5-(2-methylpentoxy)benzoic acid has a molecular weight of 292.42 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yl)-5-(2-methylpentoxy)benzoic acid is sourced from PubChem (CID 138657502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).