4-(3-methoxybutyl)benzoic acid

C12H16O3 — CID 117111500

IUPAC4-(3-methoxybutyl)benzoic acid
SMILESCOC(C)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16O3/c1-9(15-2)3-4-10-5-7-11(8-6-10)12(13)14/h5-9H,3-4H2,1-2H3,(H,13,14)
InChIKeyRGAUZLNGHGEING-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.35
Rot. Bonds5

About 4-(3-methoxybutyl)benzoic acid

4-(3-methoxybutyl)benzoic acid (PubChem CID 117111500) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-(3-methoxybutyl)benzoic acid.

Molecular Properties

Compound Name4-(3-methoxybutyl)benzoic acid
PubChem CID117111500
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-(3-methoxybutyl)benzoic acid
SMILESCOC(C)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16O3/c1-9(15-2)3-4-10-5-7-11(8-6-10)12(13)14/h5-9H,3-4H2,1-2H3,(H,13,14)
InChIKeyRGAUZLNGHGEING-UHFFFAOYSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(3-methoxybutyl)phenyl]-2-oxoacetic acid
CID 117109018
4-(3,3-dimethoxypropyl)benzoic acid
CID 21477511
3-[4-(3-methoxybutyl)phenyl]propanoic acid
CID 117114845
4-(3,4,4-trimethylpentyl)benzoic acid
CID 143655581
4-[2-(2-methoxypropylcarbamoylamino)ethyl]benzoic acid
CID 102699691
1-[4-(3-methoxybutyl)phenyl]propan-2-ol
CID 117114468
2-[4-(3-methoxybutyl)phenyl]ethanamine
CID 117110832
4-[(E)-3-methylhex-4-enyl]benzoic acid
CID 71083608
4-(6-methylheptyl)benzoic acid
CID 70349425
4-(4-methyl-3-oxopentyl)benzoic acid
CID 157191269
4-[2-(4,4-dimethoxybutylsilyl)ethyl]benzoic acid
CID 150548695
4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid
CID 14793841

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxybutyl)benzoic acid?
The IUPAC name of 4-(3-methoxybutyl)benzoic acid (CID 117111500) is 4-(3-methoxybutyl)benzoic acid.
What is the SMILES notation for 4-(3-methoxybutyl)benzoic acid?
The canonical SMILES for 4-(3-methoxybutyl)benzoic acid is COC(C)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3-methoxybutyl)benzoic acid?
The InChIKey is RGAUZLNGHGEING-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-9(15-2)3-4-10-5-7-11(8-6-10)12(13)14/h5-9H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 4-(3-methoxybutyl)benzoic acid?
4-(3-methoxybutyl)benzoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxybutyl)benzoic acid is sourced from PubChem (CID 117111500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).