3-benzyl-4-methyl-5-propanoylbenzoic acid

C18H18O3 — CID 101451110

IUPAC3-benzyl-4-methyl-5-propanoylbenzoic acid
SMILESCCC(=O)c1cc(C(=O)O)cc(Cc2ccccc2)c1C
InChIInChI=1S/C18H18O3/c1-3-17(19)16-11-15(18(20)21)10-14(12(16)2)9-13-7-5-4-6-8-13/h4-8,10-11H,3,9H2,1-2H3,(H,20,21)
InChIKeyMOUJYPBAVZAIOV-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.88
Rot. Bonds5

About 3-benzyl-4-methyl-5-propanoylbenzoic acid

3-benzyl-4-methyl-5-propanoylbenzoic acid (PubChem CID 101451110) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-benzyl-4-methyl-5-propanoylbenzoic acid.

Molecular Properties

Compound Name3-benzyl-4-methyl-5-propanoylbenzoic acid
PubChem CID101451110
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name3-benzyl-4-methyl-5-propanoylbenzoic acid
SMILESCCC(=O)c1cc(C(=O)O)cc(Cc2ccccc2)c1C
InChIInChI=1S/C18H18O3/c1-3-17(19)16-11-15(18(20)21)10-14(12(16)2)9-13-7-5-4-6-8-13/h4-8,10-11H,3,9H2,1-2H3,(H,20,21)
InChIKeyMOUJYPBAVZAIOV-UHFFFAOYSA-N
XLogP3.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-4-methylbenzoic acid
CID 22349488
4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 22269445
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682
1-(3-benzyl-5-ethyl-2-methyl-6-phenylphenyl)ethanone
CID 101402075
2-(2-propanoylphenyl)benzoic acid
CID 15194783
4-benzyl-2-ethenyl-3-methylbenzoic acid
CID 70211057
ethyl 3-benzyl-4-methylbenzoate
CID 86240773
3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid
CID 174439216
1-[4-[[2,4-di(propanoyl)phenyl]methyl]-3-propanoylphenyl]propan-1-one
CID 54068106
2-benzyl-4-fluorobenzoic acid
CID 68960960
(2-methylphenyl)-phenylmethanone;1-phenylpropan-1-one
CID 175125540
1-(2,4-dibenzylphenyl)ethanone
CID 70182248

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-methyl-5-propanoylbenzoic acid?
The IUPAC name of 3-benzyl-4-methyl-5-propanoylbenzoic acid (CID 101451110) is 3-benzyl-4-methyl-5-propanoylbenzoic acid.
What is the SMILES notation for 3-benzyl-4-methyl-5-propanoylbenzoic acid?
The canonical SMILES for 3-benzyl-4-methyl-5-propanoylbenzoic acid is CCC(=O)c1cc(C(=O)O)cc(Cc2ccccc2)c1C.
What is the InChIKey of 3-benzyl-4-methyl-5-propanoylbenzoic acid?
The InChIKey is MOUJYPBAVZAIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-3-17(19)16-11-15(18(20)21)10-14(12(16)2)9-13-7-5-4-6-8-13/h4-8,10-11H,3,9H2,1-2H3,(H,20,21).
What are the key properties of 3-benzyl-4-methyl-5-propanoylbenzoic acid?
3-benzyl-4-methyl-5-propanoylbenzoic acid has a molecular weight of 282.34 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-methyl-5-propanoylbenzoic acid is sourced from PubChem (CID 101451110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).