5-butan-2-yloxy-4-(3,4-dimethylphenyl)-5-oxopentanoic acid

C17H24O4 — CID 70344035

IUPAC5-butan-2-yloxy-4-(3,4-dimethylphenyl)-5-oxopentanoic acid
SMILESCCC(C)OC(=O)C(CCC(=O)O)c1ccc(C)c(C)c1
InChIInChI=1S/C17H24O4/c1-5-13(4)21-17(20)15(8-9-16(18)19)14-7-6-11(2)12(3)10-14/h6-7,10,13,15H,5,8-9H2,1-4H3,(H,18,19)
InChIKeySGZSYDWKFAQMPU-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.59
Rot. Bonds7

About 5-butan-2-yloxy-4-(3,4-dimethylphenyl)-5-oxopentanoic acid

5-butan-2-yloxy-4-(3,4-dimethylphenyl)-5-oxopentanoic acid (PubChem CID 70344035) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-butan-2-yloxy-4-(3,4-dimethylphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-butan-2-yloxy-4-(3,4-dimethylphenyl)-5-oxopentanoic acid
PubChem CID70344035
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name5-butan-2-yloxy-4-(3,4-dimethylphenyl)-5-oxopentanoic acid
SMILESCCC(C)OC(=O)C(CCC(=O)O)c1ccc(C)c(C)c1
InChIInChI=1S/C17H24O4/c1-5-13(4)21-17(20)15(8-9-16(18)19)14-7-6-11(2)12(3)10-14/h6-7,10,13,15H,5,8-9H2,1-4H3,(H,18,19)
InChIKeySGZSYDWKFAQMPU-UHFFFAOYSA-N
XLogP3.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3,4-dimethylphenyl)pentanoate
CID 83043344
4-bromo-5-butan-2-yloxy-5-oxopentanoic acid
CID 87355685
2-[1-(3,4-dimethylphenyl)-2-ethoxy-2-oxoethyl]sulfanylbutanoic acid
CID 19981878
4-(1-butan-2-yloxyethyl)-1,2-dimethylbenzene
CID 57274293
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
(1R)-1-(3,4-dimethylphenyl)-2-methylbutan-1-amine
CID 131078048
ethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate
CID 57237748
butan-2-yl 2-amino-2-phenylacetate;hydrochloride
CID 139951083
4-[[1-(3,4-dimethylphenyl)-1-hydroxybutan-2-yl]amino]butanoic acid
CID 82312568
4-(4-fluorophenyl)-5-methoxy-5-oxopentanoic acid
CID 141006930
5-amino-5-(3,4-dimethylphenyl)-3-methylpentanoic acid
CID 62941465
phenyl (2R)-2-(3,4-dimethylphenyl)propanoate
CID 141470934

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yloxy-4-(3,4-dimethylphenyl)-5-oxopentanoic acid?
The IUPAC name of 5-butan-2-yloxy-4-(3,4-dimethylphenyl)-5-oxopentanoic acid (CID 70344035) is 5-butan-2-yloxy-4-(3,4-dimethylphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-butan-2-yloxy-4-(3,4-dimethylphenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-butan-2-yloxy-4-(3,4-dimethylphenyl)-5-oxopentanoic acid is CCC(C)OC(=O)C(CCC(=O)O)c1ccc(C)c(C)c1.
What is the InChIKey of 5-butan-2-yloxy-4-(3,4-dimethylphenyl)-5-oxopentanoic acid?
The InChIKey is SGZSYDWKFAQMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-5-13(4)21-17(20)15(8-9-16(18)19)14-7-6-11(2)12(3)10-14/h6-7,10,13,15H,5,8-9H2,1-4H3,(H,18,19).
What are the key properties of 5-butan-2-yloxy-4-(3,4-dimethylphenyl)-5-oxopentanoic acid?
5-butan-2-yloxy-4-(3,4-dimethylphenyl)-5-oxopentanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yloxy-4-(3,4-dimethylphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 70344035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).