2-[3-(3-methylbutan-2-yl)phenyl]acetic acid

C13H18O2 — CID 115024785

IUPAC2-[3-(3-methylbutan-2-yl)phenyl]acetic acid
SMILESCC(C)C(C)c1cccc(CC(=O)O)c1
InChIInChI=1S/C13H18O2/c1-9(2)10(3)12-6-4-5-11(7-12)8-13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
InChIKeyLEOUHEAVQWJYCV-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.07
Rot. Bonds4

About 2-[3-(3-methylbutan-2-yl)phenyl]acetic acid

2-[3-(3-methylbutan-2-yl)phenyl]acetic acid (PubChem CID 115024785) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-[3-(3-methylbutan-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-methylbutan-2-yl)phenyl]acetic acid
PubChem CID115024785
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-[3-(3-methylbutan-2-yl)phenyl]acetic acid
SMILESCC(C)C(C)c1cccc(CC(=O)O)c1
InChIInChI=1S/C13H18O2/c1-9(2)10(3)12-6-4-5-11(7-12)8-13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
InChIKeyLEOUHEAVQWJYCV-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[3-(1-aminoethyl)phenyl]acetic acid
CID 55283105
3-[3-(carboxymethyl)phenyl]-2,3-dihydroxypropanoic acid
CID 170824264
2-[3-[hydroxy(phenyl)methyl]phenyl]acetic acid
CID 150412934
2-[3-[(1S)-1-aminopropyl]phenyl]acetic acid
CID 55297522
2-[3-(1-aminopropyl)phenyl]acetic acid
CID 55297380
2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid
CID 21340968
2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171899481
3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147
2-(3-propan-2-ylsulfanylphenyl)acetic acid
CID 105425695
2-[3-[(2S)-2-[[(1S)-1-phenylethyl]amino]propyl]phenyl]acetic acid;hydrochloride
CID 66782242
2-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]acetic acid;hydrochloride
CID 68718395
1-[3-(difluoromethyl)phenyl]propan-2-one;fluoromethane
CID 142914280

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylbutan-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[3-(3-methylbutan-2-yl)phenyl]acetic acid (CID 115024785) is 2-[3-(3-methylbutan-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(3-methylbutan-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(3-methylbutan-2-yl)phenyl]acetic acid is CC(C)C(C)c1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(3-methylbutan-2-yl)phenyl]acetic acid?
The InChIKey is LEOUHEAVQWJYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-9(2)10(3)12-6-4-5-11(7-12)8-13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15).
What are the key properties of 2-[3-(3-methylbutan-2-yl)phenyl]acetic acid?
2-[3-(3-methylbutan-2-yl)phenyl]acetic acid has a molecular weight of 206.28 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylbutan-2-yl)phenyl]acetic acid is sourced from PubChem (CID 115024785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).