2,3-bis(3-methylbutyl)benzoic acid

C17H26O2 — CID 175962677

IUPAC2,3-bis(3-methylbutyl)benzoic acid
SMILESCC(C)CCc1cccc(C(=O)O)c1CCC(C)C
InChIInChI=1S/C17H26O2/c1-12(2)8-10-14-6-5-7-16(17(18)19)15(14)11-9-13(3)4/h5-7,12-13H,8-11H2,1-4H3,(H,18,19)
InChIKeyWPYOXKWEAHKEGN-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.56
Rot. Bonds7

About 2,3-bis(3-methylbutyl)benzoic acid

2,3-bis(3-methylbutyl)benzoic acid (PubChem CID 175962677) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2,3-bis(3-methylbutyl)benzoic acid.

Molecular Properties

Compound Name2,3-bis(3-methylbutyl)benzoic acid
PubChem CID175962677
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2,3-bis(3-methylbutyl)benzoic acid
SMILESCC(C)CCc1cccc(C(=O)O)c1CCC(C)C
InChIInChI=1S/C17H26O2/c1-12(2)8-10-14-6-5-7-16(17(18)19)15(14)11-9-13(3)4/h5-7,12-13H,8-11H2,1-4H3,(H,18,19)
InChIKeyWPYOXKWEAHKEGN-UHFFFAOYSA-N
XLogP4.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

bis[2,3-bis(3-methylbutyl)phenyl]methanone
CID 159869020
2-(5-methylhexyl)benzoic acid
CID 122392323
3-(3-hydroxybutyl)phthalic acid
CID 172943535
2-(6-methylheptyl)benzoic acid
CID 23133407
3-(11-methyldodecyl)phthalic acid
CID 69475876
calcium;2,4-bis(3-methylbutyl)benzoic acid;hydride
CID 174681315
2-ethyl-3-(3-hydroxypropyl)benzoic acid
CID 54146728
zinc bis(2-carboxy-6-(8-methylnonyl)phenolate)
CID 67892573
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
6-(3-hydroxybutyl)naphthalene-1-carboxylic acid
CID 67125228
2-(bromomethyl)-3-ethylbenzoic acid
CID 66619635
4-[2-(3-methylbutyl)phenyl]butan-2-one
CID 155189066

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3-methylbutyl)benzoic acid?
The IUPAC name of 2,3-bis(3-methylbutyl)benzoic acid (CID 175962677) is 2,3-bis(3-methylbutyl)benzoic acid.
What is the SMILES notation for 2,3-bis(3-methylbutyl)benzoic acid?
The canonical SMILES for 2,3-bis(3-methylbutyl)benzoic acid is CC(C)CCc1cccc(C(=O)O)c1CCC(C)C.
What is the InChIKey of 2,3-bis(3-methylbutyl)benzoic acid?
The InChIKey is WPYOXKWEAHKEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-12(2)8-10-14-6-5-7-16(17(18)19)15(14)11-9-13(3)4/h5-7,12-13H,8-11H2,1-4H3,(H,18,19).
What are the key properties of 2,3-bis(3-methylbutyl)benzoic acid?
2,3-bis(3-methylbutyl)benzoic acid has a molecular weight of 262.39 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3-methylbutyl)benzoic acid is sourced from PubChem (CID 175962677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).