2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid

C16H24O3 — CID 112590729

IUPAC2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCc1cccc(CC(CCOC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C16H24O3/c1-12-6-5-7-13(10-12)11-14(15(17)18)8-9-19-16(2,3)4/h5-7,10,14H,8-9,11H2,1-4H3,(H,17,18)
InChIKeyKPAFSYXLJGBVAP-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.44
Rot. Bonds6

About 2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid

2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 112590729) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID112590729
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCc1cccc(CC(CCOC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C16H24O3/c1-12-6-5-7-13(10-12)11-14(15(17)18)8-9-19-16(2,3)4/h5-7,10,14H,8-9,11H2,1-4H3,(H,17,18)
InChIKeyKPAFSYXLJGBVAP-UHFFFAOYSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid
CID 65180769
2-[(3-methylphenyl)methyl]pentanedioic acid
CID 112511845
4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid
CID 103181432
1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-3-methylbenzene
CID 112592411
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
(2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 25417717
4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid
CID 60793375
2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590740
2-[(3-methylphenyl)methyl]-3-(5-methyl-3-pyridinyl)propanoic acid
CID 102877599
2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid
CID 79418956
(4R)-2-[(3-methylphenyl)methyl]-4-[2-(4-propylphenyl)ethyl]pentanedioic acid
CID 70070826
(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid
CID 959252

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 112590729) is 2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid is Cc1cccc(CC(CCOC(C)(C)C)C(=O)O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is KPAFSYXLJGBVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-12-6-5-7-13(10-12)11-14(15(17)18)8-9-19-16(2,3)4/h5-7,10,14H,8-9,11H2,1-4H3,(H,17,18).
What are the key properties of 2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 264.37 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 112590729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).