3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid

C15H20O5 — CID 174519149

IUPAC3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid
SMILESCCC(C)OC(CC)OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H20O5/c1-4-10(3)19-13(5-2)20-15(18)12-8-6-7-11(9-12)14(16)17/h6-10,13H,4-5H2,1-3H3,(H,16,17)
InChIKeySOAJCRFFEJIHFX-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.09
Rot. Bonds7

About 3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid

3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid (PubChem CID 174519149) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid
PubChem CID174519149
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid
SMILESCCC(C)OC(CC)OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H20O5/c1-4-10(3)19-13(5-2)20-15(18)12-8-6-7-11(9-12)14(16)17/h6-10,13H,4-5H2,1-3H3,(H,16,17)
InChIKeySOAJCRFFEJIHFX-UHFFFAOYSA-N
XLogP3.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(3,3-dihydroxybutan-2-yloxycarbonyl)benzoic acid
CID 174675911
butan-2-yl 3-(aminomethyl)benzoate
CID 60903488
3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid
CID 18916248
butan-2-yl 3-propan-2-yloxybenzoate
CID 82186277
3-(2-hydroxybutanoyloxycarbonyl)benzoic acid
CID 174611805
bis[1-(1-ethoxyethoxy)ethyl] benzene-1,3-dicarboxylate
CID 121376026
3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643
3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid
CID 162373953
3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
CID 87877872
3-ethylsulfonyloxycarbonylbenzoic acid
CID 174987299
3-(4-ethylundecan-5-yloxycarbonyl)benzoic acid
CID 69419556

Frequently Asked Questions

What is the IUPAC name of 3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid?
The IUPAC name of 3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid (CID 174519149) is 3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid.
What is the SMILES notation for 3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid?
The canonical SMILES for 3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid is CCC(C)OC(CC)OC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid?
The InChIKey is SOAJCRFFEJIHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-10(3)19-13(5-2)20-15(18)12-8-6-7-11(9-12)14(16)17/h6-10,13H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid?
3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid is sourced from PubChem (CID 174519149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).