3-(4-butylphenyl)benzoic acid

C17H18O2 — CID 2757303

IUPAC3-(4-butylphenyl)benzoic acid
SMILESCCCCc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H18O2/c1-2-3-5-13-8-10-14(11-9-13)15-6-4-7-16(12-15)17(18)19/h4,6-12H,2-3,5H2,1H3,(H,18,19)
InChIKeyKRJPKNYPVCUAOC-UHFFFAOYSA-N
MW254.33 g/mol
LogP4.39
Rot. Bonds5

About 3-(4-butylphenyl)benzoic acid

3-(4-butylphenyl)benzoic acid (PubChem CID 2757303) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-(4-butylphenyl)benzoic acid.

Molecular Properties

Compound Name3-(4-butylphenyl)benzoic acid
PubChem CID2757303
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name3-(4-butylphenyl)benzoic acid
SMILESCCCCc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H18O2/c1-2-3-5-13-8-10-14(11-9-13)15-6-4-7-16(12-15)17(18)19/h4,6-12H,2-3,5H2,1H3,(H,18,19)
InChIKeyKRJPKNYPVCUAOC-UHFFFAOYSA-N
XLogP4.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-(4-butylphenyl)phenyl]ethanone
CID 11334246
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
3-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 19903422
4-(4-dodecylphenyl)benzoic acid
CID 3092136
3-[(4-butylphenyl)methoxy]benzoic acid
CID 66912959
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
CID 69445910
CID 69445910
4-butylbenzoic acid;zinc
CID 175174767
[4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate
CID 58084959
1-butyl-4-phenylbenzene;ethane
CID 143743409
3-(4-carboxyphenyl)benzoic acid
CID 11550488

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)benzoic acid?
The IUPAC name of 3-(4-butylphenyl)benzoic acid (CID 2757303) is 3-(4-butylphenyl)benzoic acid.
What is the SMILES notation for 3-(4-butylphenyl)benzoic acid?
The canonical SMILES for 3-(4-butylphenyl)benzoic acid is CCCCc1ccc(-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-(4-butylphenyl)benzoic acid?
The InChIKey is KRJPKNYPVCUAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-2-3-5-13-8-10-14(11-9-13)15-6-4-7-16(12-15)17(18)19/h4,6-12H,2-3,5H2,1H3,(H,18,19).
What are the key properties of 3-(4-butylphenyl)benzoic acid?
3-(4-butylphenyl)benzoic acid has a molecular weight of 254.33 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)benzoic acid is sourced from PubChem (CID 2757303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).