2-(3-methylphenyl)-4-(oxolan-2-yl)butanoic acid

C15H20O3 — CID 79436331

IUPAC2-(3-methylphenyl)-4-(oxolan-2-yl)butanoic acid
SMILESCc1cccc(C(CCC2CCCO2)C(=O)O)c1
InChIInChI=1S/C15H20O3/c1-11-4-2-5-12(10-11)14(15(16)17)8-7-13-6-3-9-18-13/h2,4-5,10,13-14H,3,6-9H2,1H3,(H,16,17)
InChIKeyGFUXLCJODDGHLN-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.12
Rot. Bonds5

About 2-(3-methylphenyl)-4-(oxolan-2-yl)butanoic acid

2-(3-methylphenyl)-4-(oxolan-2-yl)butanoic acid (PubChem CID 79436331) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-(3-methylphenyl)-4-(oxolan-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)-4-(oxolan-2-yl)butanoic acid
PubChem CID79436331
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-(3-methylphenyl)-4-(oxolan-2-yl)butanoic acid
SMILESCc1cccc(C(CCC2CCCO2)C(=O)O)c1
InChIInChI=1S/C15H20O3/c1-11-4-2-5-12(10-11)14(15(16)17)8-7-13-6-3-9-18-13/h2,4-5,10,13-14H,3,6-9H2,1H3,(H,16,17)
InChIKeyGFUXLCJODDGHLN-UHFFFAOYSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methylphenyl)-3-(oxolan-2-yl)propan-1-amine
CID 65167390
1-(3-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65167153
2-(2-methylphenyl)-5-(oxolan-2-yl)pentanoic acid
CID 79421580
5,5-dimethyl-2-(3-methylphenyl)hexanoic acid
CID 79437191
2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid
CID 102899325
2,3-dimethyl-5-(oxolan-2-yl)pentanoic acid
CID 81008948
1-(3-methylphenyl)-5-(oxolan-2-yl)pentan-2-one
CID 65166948
N-ethyl-1-(3-methylphenyl)sulfanyl-4-(oxolan-2-yl)butan-2-amine
CID 66087004
4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid
CID 79436746
1-(3-bromophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65161913
1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 65376730
3-methyl-N-[4-(oxolan-2-ylmethylamino)phenyl]benzamide
CID 112981171

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-4-(oxolan-2-yl)butanoic acid?
The IUPAC name of 2-(3-methylphenyl)-4-(oxolan-2-yl)butanoic acid (CID 79436331) is 2-(3-methylphenyl)-4-(oxolan-2-yl)butanoic acid.
What is the SMILES notation for 2-(3-methylphenyl)-4-(oxolan-2-yl)butanoic acid?
The canonical SMILES for 2-(3-methylphenyl)-4-(oxolan-2-yl)butanoic acid is Cc1cccc(C(CCC2CCCO2)C(=O)O)c1.
What is the InChIKey of 2-(3-methylphenyl)-4-(oxolan-2-yl)butanoic acid?
The InChIKey is GFUXLCJODDGHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-11-4-2-5-12(10-11)14(15(16)17)8-7-13-6-3-9-18-13/h2,4-5,10,13-14H,3,6-9H2,1H3,(H,16,17).
What are the key properties of 2-(3-methylphenyl)-4-(oxolan-2-yl)butanoic acid?
2-(3-methylphenyl)-4-(oxolan-2-yl)butanoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-4-(oxolan-2-yl)butanoic acid is sourced from PubChem (CID 79436331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).