2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid

C13H18O3 — CID 69402022

IUPAC2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
SMILESCOc1ccc(CC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H18O3/c1-9(2)12(13(14)15)8-10-4-6-11(16-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,14,15)
InChIKeyRSOCRCPICFCVKS-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.59
Rot. Bonds5

About 2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid

2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid (PubChem CID 69402022) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
PubChem CID69402022
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
SMILESCOc1ccc(CC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H18O3/c1-9(2)12(13(14)15)8-10-4-6-11(16-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,14,15)
InChIKeyRSOCRCPICFCVKS-UHFFFAOYSA-N
XLogP2.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid
CID 139937457
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
CID 116930683
2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione
CID 14434324
3-(4-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]propanoic acid
CID 22261867
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
1-(4-methoxyphenyl)propan-2-yl acetate
CID 12523796
3-methyl-2-[(6-methylnaphthalen-2-yl)methyl]butanoic acid
CID 116930730
(4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate
CID 65217996
(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
CID 88752303
(2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid
CID 768545

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid (CID 69402022) is 2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid is COc1ccc(CC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid?
The InChIKey is RSOCRCPICFCVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(2)12(13(14)15)8-10-4-6-11(16-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,14,15).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid?
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 69402022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).