4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid

C15H20O4 — CID 82051476

IUPAC4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
SMILESCc1cc(C(=O)CCC(=O)O)ccc1OCC(C)C
InChIInChI=1S/C15H20O4/c1-10(2)9-19-14-6-4-12(8-11(14)3)13(16)5-7-15(17)18/h4,6,8,10H,5,7,9H2,1-3H3,(H,17,18)
InChIKeyLMLHQAWKRMGABL-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.08
Rot. Bonds7

About 4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid

4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid (PubChem CID 82051476) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
PubChem CID82051476
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
SMILESCc1cc(C(=O)CCC(=O)O)ccc1OCC(C)C
InChIInChI=1S/C15H20O4/c1-10(2)9-19-14-6-4-12(8-11(14)3)13(16)5-7-15(17)18/h4,6,8,10H,5,7,9H2,1-3H3,(H,17,18)
InChIKeyLMLHQAWKRMGABL-UHFFFAOYSA-N
XLogP3.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-1-[3-methyl-4-(2-methylpropoxy)phenyl]butan-1-one
CID 82051503
2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone
CID 91656792
2-(4-ethylpiperazin-1-yl)-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone
CID 93192549
1-[3-methyl-4-(2-methylpropoxy)phenyl]-2-morpholin-4-ylethanone
CID 82051495
4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
CID 82051290
1-(3-methyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82051544
4-(4-methoxy-3-methoxycarbonyloxyphenyl)-4-oxobutanoic acid
CID 168859769
1-[4-methoxy-3-(2-methylpropoxy)phenyl]propan-1-one
CID 91657177
4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
CID 82551893
2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid
CID 39103888
4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid
CID 107673437
5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid
CID 82264546

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid (CID 82051476) is 4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid is Cc1cc(C(=O)CCC(=O)O)ccc1OCC(C)C.
What is the InChIKey of 4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid?
The InChIKey is LMLHQAWKRMGABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-10(2)9-19-14-6-4-12(8-11(14)3)13(16)5-7-15(17)18/h4,6,8,10H,5,7,9H2,1-3H3,(H,17,18).
What are the key properties of 4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid?
4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 82051476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).