2-[(4-butan-2-ylphenyl)methyl]butanoic acid

C15H22O2 — CID 116930604

IUPAC2-[(4-butan-2-ylphenyl)methyl]butanoic acid
SMILESCCC(Cc1ccc(C(C)CC)cc1)C(=O)O
InChIInChI=1S/C15H22O2/c1-4-11(3)14-8-6-12(7-9-14)10-13(5-2)15(16)17/h6-9,11,13H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyOLELRXUKOVICEI-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.85
Rot. Bonds6

About 2-[(4-butan-2-ylphenyl)methyl]butanoic acid

2-[(4-butan-2-ylphenyl)methyl]butanoic acid (PubChem CID 116930604) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenyl)methyl]butanoic acid
PubChem CID116930604
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-[(4-butan-2-ylphenyl)methyl]butanoic acid
SMILESCCC(Cc1ccc(C(C)CC)cc1)C(=O)O
InChIInChI=1S/C15H22O2/c1-4-11(3)14-8-6-12(7-9-14)10-13(5-2)15(16)17/h6-9,11,13H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyOLELRXUKOVICEI-UHFFFAOYSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid
CID 116930626
2-amino-3-(4-butan-2-ylphenyl)propanamide
CID 116850831
4-(4-butan-2-ylphenyl)-3-(methylamino)butanoic acid
CID 82350975
(2R)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid
CID 42329583
(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
CID 94240674
(2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid
CID 42329580
2-amino-4-(4-butan-2-ylphenyl)butanoic acid
CID 112511842
(2R)-4-phenyl-2-[(4-phenylphenyl)methyl]pentanoic acid
CID 142061345
2-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propanoic acid
CID 117042008
2-(naphthalen-2-ylmethyl)butanoic acid
CID 77427365
2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid
CID 115141302
2-(4-butan-2-ylphenyl)sulfanylpropanoic acid
CID 116852395

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenyl)methyl]butanoic acid?
The IUPAC name of 2-[(4-butan-2-ylphenyl)methyl]butanoic acid (CID 116930604) is 2-[(4-butan-2-ylphenyl)methyl]butanoic acid.
What is the SMILES notation for 2-[(4-butan-2-ylphenyl)methyl]butanoic acid?
The canonical SMILES for 2-[(4-butan-2-ylphenyl)methyl]butanoic acid is CCC(Cc1ccc(C(C)CC)cc1)C(=O)O.
What is the InChIKey of 2-[(4-butan-2-ylphenyl)methyl]butanoic acid?
The InChIKey is OLELRXUKOVICEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-11(3)14-8-6-12(7-9-14)10-13(5-2)15(16)17/h6-9,11,13H,4-5,10H2,1-3H3,(H,16,17).
What are the key properties of 2-[(4-butan-2-ylphenyl)methyl]butanoic acid?
2-[(4-butan-2-ylphenyl)methyl]butanoic acid has a molecular weight of 234.34 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenyl)methyl]butanoic acid is sourced from PubChem (CID 116930604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).