3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid

C15H22O2 — CID 45117186

IUPAC3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid
SMILESCC(C)Cc1ccc(C(C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H22O2/c1-10(2)9-12-5-7-13(8-6-12)14(11(3)4)15(16)17/h5-8,10-11,14H,9H2,1-4H3,(H,16,17)
InChIKeyRLUGDEGUWWOARD-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.71
Rot. Bonds5

About 3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid

3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid (PubChem CID 45117186) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid
PubChem CID45117186
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid
SMILESCC(C)Cc1ccc(C(C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H22O2/c1-10(2)9-12-5-7-13(8-6-12)14(11(3)4)15(16)17/h5-8,10-11,14H,9H2,1-4H3,(H,16,17)
InChIKeyRLUGDEGUWWOARD-UHFFFAOYSA-N
XLogP3.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]acetic acid
CID 45117198
3,3-dimethyl-2-[4-[4-(2-methylpropyl)phenyl]phenyl]butanoic acid
CID 71065139
CID 169425922
CID 169425922
(2R)-2-(4-fluorophenyl)-3-methylbutanoic acid
CID 10888841
potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 46175191
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one
CID 144564568
2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid
CID 59015002
(3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 940967

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid?
The IUPAC name of 3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid (CID 45117186) is 3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid is CC(C)Cc1ccc(C(C(=O)O)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid?
The InChIKey is RLUGDEGUWWOARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)9-12-5-7-13(8-6-12)14(11(3)4)15(16)17/h5-8,10-11,14H,9H2,1-4H3,(H,16,17).
What are the key properties of 3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid?
3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid has a molecular weight of 234.34 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid is sourced from PubChem (CID 45117186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).