4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid

C16H22O4 — CID 82551893

IUPAC4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
SMILESCc1cc(C)c(OCC(C)C)c(C(=O)CCC(=O)O)c1
InChIInChI=1S/C16H22O4/c1-10(2)9-20-16-12(4)7-11(3)8-13(16)14(17)5-6-15(18)19/h7-8,10H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyCCFGZEUDJGFOMN-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.39
Rot. Bonds7

About 4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid

4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid (PubChem CID 82551893) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
PubChem CID82551893
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
SMILESCc1cc(C)c(OCC(C)C)c(C(=O)CCC(=O)O)c1
InChIInChI=1S/C16H22O4/c1-10(2)9-20-16-12(4)7-11(3)8-13(16)14(17)5-6-15(18)19/h7-8,10H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyCCFGZEUDJGFOMN-UHFFFAOYSA-N
XLogP3.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-5-oxopentanoic acid
CID 82551889
4-(2-ethoxy-3,5-dimethylphenyl)-4-oxobutanoic acid
CID 82053193
4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
CID 82051476
5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid
CID 82264546
4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
CID 82051290
3,5-dimethyl-2-(2-methylpropoxy)aniline
CID 54853227
2-[2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]propyl]cyclopropane-1-carboxylic acid
CID 83942402
4-(2,4,6-trimethylphenoxy)pent-4-enoic acid
CID 143069351
methyl 5-(3,5-dimethyl-2-propoxyphenyl)-5-oxopentanoate
CID 82551916
3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride
CID 82915232
4-amino-1-(2-methoxy-3,5-dimethylphenyl)butan-1-one
CID 82341665
4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
CID 82049173

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid (CID 82551893) is 4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid is Cc1cc(C)c(OCC(C)C)c(C(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid?
The InChIKey is CCFGZEUDJGFOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-10(2)9-20-16-12(4)7-11(3)8-13(16)14(17)5-6-15(18)19/h7-8,10H,5-6,9H2,1-4H3,(H,18,19).
What are the key properties of 4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid?
4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 82551893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).