2-propanoylbenzoic acid;2-propylbenzoic acid

C20H22O5 — CID 159537259

IUPAC2-propanoylbenzoic acid;2-propylbenzoic acid
SMILESCCC(=O)c1ccccc1C(=O)O.CCCc1ccccc1C(=O)O
InChIInChI=1S/C10H10O3.C10H12O2/c1-2-9(11)7-5-3-4-6-8(7)10(12)13;1-2-5-8-6-3-4-7-9(8)10(11)12/h3-6H,2H2,1H3,(H,12,13);3-4,6-7H,2,5H2,1H3,(H,11,12)
InChIKeyMDTBRDQEFGATFO-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.31
Rot. Bonds6

About 2-propanoylbenzoic acid;2-propylbenzoic acid

2-propanoylbenzoic acid;2-propylbenzoic acid (PubChem CID 159537259) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 2-propanoylbenzoic acid;2-propylbenzoic acid.

Molecular Properties

Compound Name2-propanoylbenzoic acid;2-propylbenzoic acid
PubChem CID159537259
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name2-propanoylbenzoic acid;2-propylbenzoic acid
SMILESCCC(=O)c1ccccc1C(=O)O.CCCc1ccccc1C(=O)O
InChIInChI=1S/C10H10O3.C10H12O2/c1-2-9(11)7-5-3-4-6-8(7)10(12)13;1-2-5-8-6-3-4-7-9(8)10(11)12/h3-6H,2H2,1H3,(H,12,13);3-4,6-7H,2,5H2,1H3,(H,11,12)
InChIKeyMDTBRDQEFGATFO-UHFFFAOYSA-N
XLogP4.31
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

azane;2-butylbenzoic acid
CID 174819524
2-(2-propanoylphenyl)benzoic acid
CID 15194783
1-(2-bromo-3-propylphenyl)propan-1-one
CID 174502148
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
2-ethylbenzoic acid;tungsten
CID 23518478
2-bromo-1-(2-propylphenyl)ethanone
CID 22121427
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
2-[(2-propylanilino)methyl]benzoic acid
CID 103246196
2-(2-oxobutyl)benzoic acid
CID 12758327
2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
barium(2+);bis(2-propylbenzoate)
CID 101299930

Frequently Asked Questions

What is the IUPAC name of 2-propanoylbenzoic acid;2-propylbenzoic acid?
The IUPAC name of 2-propanoylbenzoic acid;2-propylbenzoic acid (CID 159537259) is 2-propanoylbenzoic acid;2-propylbenzoic acid.
What is the SMILES notation for 2-propanoylbenzoic acid;2-propylbenzoic acid?
The canonical SMILES for 2-propanoylbenzoic acid;2-propylbenzoic acid is CCC(=O)c1ccccc1C(=O)O.CCCc1ccccc1C(=O)O.
What is the InChIKey of 2-propanoylbenzoic acid;2-propylbenzoic acid?
The InChIKey is MDTBRDQEFGATFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3.C10H12O2/c1-2-9(11)7-5-3-4-6-8(7)10(12)13;1-2-5-8-6-3-4-7-9(8)10(11)12/h3-6H,2H2,1H3,(H,12,13);3-4,6-7H,2,5H2,1H3,(H,11,12).
What are the key properties of 2-propanoylbenzoic acid;2-propylbenzoic acid?
2-propanoylbenzoic acid;2-propylbenzoic acid has a molecular weight of 342.39 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanoylbenzoic acid;2-propylbenzoic acid is sourced from PubChem (CID 159537259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).