2-methyl-4-[3-oxo-5-(4-propan-2-ylphenyl)pentyl]benzoic acid

C22H26O3 — CID 70377931

IUPAC2-methyl-4-[3-oxo-5-(4-propan-2-ylphenyl)pentyl]benzoic acid
SMILESCc1cc(CCC(=O)CCc2ccc(C(C)C)cc2)ccc1C(=O)O
InChIInChI=1S/C22H26O3/c1-15(2)19-9-4-17(5-10-19)6-11-20(23)12-7-18-8-13-21(22(24)25)16(3)14-18/h4-5,8-10,13-15H,6-7,11-12H2,1-3H3,(H,24,25)
InChIKeyJOPWZAZKHCNXDM-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.95
Rot. Bonds8

About 2-methyl-4-[3-oxo-5-(4-propan-2-ylphenyl)pentyl]benzoic acid

2-methyl-4-[3-oxo-5-(4-propan-2-ylphenyl)pentyl]benzoic acid (PubChem CID 70377931) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-methyl-4-[3-oxo-5-(4-propan-2-ylphenyl)pentyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[3-oxo-5-(4-propan-2-ylphenyl)pentyl]benzoic acid
PubChem CID70377931
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name2-methyl-4-[3-oxo-5-(4-propan-2-ylphenyl)pentyl]benzoic acid
SMILESCc1cc(CCC(=O)CCc2ccc(C(C)C)cc2)ccc1C(=O)O
InChIInChI=1S/C22H26O3/c1-15(2)19-9-4-17(5-10-19)6-11-20(23)12-7-18-8-13-21(22(24)25)16(3)14-18/h4-5,8-10,13-15H,6-7,11-12H2,1-3H3,(H,24,25)
InChIKeyJOPWZAZKHCNXDM-UHFFFAOYSA-N
XLogP4.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874
1-amino-4-(4-propan-2-ylphenyl)butan-2-one
CID 95439232
2-methyl-4-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-3-yl]benzoic acid
CID 18448494
2-methyl-4-[2-[2-(2-phenylethyl)phenyl]ethyl]benzoic acid
CID 22675489
4-(hydroxymethyl)-2-methylbenzoic acid
CID 23212172
4-hexadecyl-2-methylbenzoic acid
CID 57019926
2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid
CID 171318112
2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid
CID 119226788
ethane;3-(4-propan-2-ylphenyl)propanamide
CID 142410323
4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid
CID 70358650
N-methyl-3-(4-propan-2-ylphenyl)propanamide
CID 41455606

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-oxo-5-(4-propan-2-ylphenyl)pentyl]benzoic acid?
The IUPAC name of 2-methyl-4-[3-oxo-5-(4-propan-2-ylphenyl)pentyl]benzoic acid (CID 70377931) is 2-methyl-4-[3-oxo-5-(4-propan-2-ylphenyl)pentyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[3-oxo-5-(4-propan-2-ylphenyl)pentyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[3-oxo-5-(4-propan-2-ylphenyl)pentyl]benzoic acid is Cc1cc(CCC(=O)CCc2ccc(C(C)C)cc2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[3-oxo-5-(4-propan-2-ylphenyl)pentyl]benzoic acid?
The InChIKey is JOPWZAZKHCNXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-15(2)19-9-4-17(5-10-19)6-11-20(23)12-7-18-8-13-21(22(24)25)16(3)14-18/h4-5,8-10,13-15H,6-7,11-12H2,1-3H3,(H,24,25).
What are the key properties of 2-methyl-4-[3-oxo-5-(4-propan-2-ylphenyl)pentyl]benzoic acid?
2-methyl-4-[3-oxo-5-(4-propan-2-ylphenyl)pentyl]benzoic acid has a molecular weight of 338.45 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-oxo-5-(4-propan-2-ylphenyl)pentyl]benzoic acid is sourced from PubChem (CID 70377931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).