3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid

C16H24O2 — CID 116930702

IUPAC3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid
SMILESCc1ccc(C(C)C)cc1CC(C(=O)O)C(C)C
InChIInChI=1S/C16H24O2/c1-10(2)13-7-6-12(5)14(8-13)9-15(11(3)4)16(17)18/h6-8,10-11,15H,9H2,1-5H3,(H,17,18)
InChIKeyNYGPBTKAKITFRD-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.02
Rot. Bonds5

About 3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid

3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid (PubChem CID 116930702) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid
PubChem CID116930702
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid
SMILESCc1ccc(C(C)C)cc1CC(C(=O)O)C(C)C
InChIInChI=1S/C16H24O2/c1-10(2)13-7-6-12(5)14(8-13)9-15(11(3)4)16(17)18/h6-8,10-11,15H,9H2,1-5H3,(H,17,18)
InChIKeyNYGPBTKAKITFRD-UHFFFAOYSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid
CID 116930728
N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]carbamoyl chloride
CID 115194809
N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]-2-oxopropanamide
CID 115175799
2-amino-N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]propanamide
CID 115152451
3-methyl-2-[(2-propan-2-ylphenyl)methyl]butanoic acid
CID 58683416
N,3-dimethyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butan-1-amine
CID 116931207
3-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]-3-oxopropanoic acid
CID 115163540
(2-methyl-5-propan-2-ylphenyl)methanethiol
CID 21131530
N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]propan-2-amine
CID 117044047
2-(2-methyl-5-propan-2-ylphenyl)acetaldehyde
CID 87494149
3-(2,5-dimethylphenyl)-2-(4-methylphenyl)propanoic acid
CID 79435899
3-amino-N,2-dimethyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]propanamide
CID 115153748

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid (CID 116930702) is 3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid is Cc1ccc(C(C)C)cc1CC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid?
The InChIKey is NYGPBTKAKITFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-10(2)13-7-6-12(5)14(8-13)9-15(11(3)4)16(17)18/h6-8,10-11,15H,9H2,1-5H3,(H,17,18).
What are the key properties of 3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid?
3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid has a molecular weight of 248.37 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid is sourced from PubChem (CID 116930702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).