2-methyl-4-(3-methylphenyl)butanoic acid

C12H16O2 — CID 79002257

IUPAC2-methyl-4-(3-methylphenyl)butanoic acid
SMILESCc1cccc(CCC(C)C(=O)O)c1
InChIInChI=1S/C12H16O2/c1-9-4-3-5-11(8-9)7-6-10(2)12(13)14/h3-5,8,10H,6-7H2,1-2H3,(H,13,14)
InChIKeyNWPBQGAFGQGRMK-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.65
Rot. Bonds4

About 2-methyl-4-(3-methylphenyl)butanoic acid

2-methyl-4-(3-methylphenyl)butanoic acid (PubChem CID 79002257) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-methyl-4-(3-methylphenyl)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(3-methylphenyl)butanoic acid
PubChem CID79002257
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-methyl-4-(3-methylphenyl)butanoic acid
SMILESCc1cccc(CCC(C)C(=O)O)c1
InChIInChI=1S/C12H16O2/c1-9-4-3-5-11(8-9)7-6-10(2)12(13)14/h3-5,8,10H,6-7H2,1-2H3,(H,13,14)
InChIKeyNWPBQGAFGQGRMK-UHFFFAOYSA-N
XLogP2.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-4-phenylbutanoic acid
CID 66896591
2-fluoro-4-(3-methylphenyl)butanoic acid
CID 84720725
ethane;methanol;1-methyl-3-(3-methylbutyl)benzene
CID 144705800
2-amino-5-(3-methylphenyl)pentanoic acid
CID 69496067
3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid
CID 61171891
1-methyl-3-(3-phenylbutyl)benzene
CID 173297999
4-(3-methylphenyl)-1-phenylbutan-2-ol
CID 63016612
2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 80538249
N-methyl-3-(3-methylphenyl)-N-propan-2-ylpropanamide
CID 78844007
2-(3-methylphenyl)-4-phenylbutanoic acid
CID 79436887
methyl 2-amino-4-(3-methylphenyl)butanoate
CID 116851529
2-chloro-N-[2-(3-methylphenyl)ethyl]propanamide
CID 62314292

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylphenyl)butanoic acid?
The IUPAC name of 2-methyl-4-(3-methylphenyl)butanoic acid (CID 79002257) is 2-methyl-4-(3-methylphenyl)butanoic acid.
What is the SMILES notation for 2-methyl-4-(3-methylphenyl)butanoic acid?
The canonical SMILES for 2-methyl-4-(3-methylphenyl)butanoic acid is Cc1cccc(CCC(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-4-(3-methylphenyl)butanoic acid?
The InChIKey is NWPBQGAFGQGRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-9-4-3-5-11(8-9)7-6-10(2)12(13)14/h3-5,8,10H,6-7H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-4-(3-methylphenyl)butanoic acid?
2-methyl-4-(3-methylphenyl)butanoic acid has a molecular weight of 192.26 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylphenyl)butanoic acid is sourced from PubChem (CID 79002257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).