5-oxo-5-(4-propan-2-ylphenyl)pentanoate

C14H17O3- — CID 7022366

IUPAC5-oxo-5-(4-propan-2-ylphenyl)pentanoate
SMILESCC(C)c1ccc(C(=O)CCCC(=O)[O-])cc1
InChIInChI=1S/C14H18O3/c1-10(2)11-6-8-12(9-7-11)13(15)4-3-5-14(16)17/h6-10H,3-5H2,1-2H3,(H,16,17)/p-1
InChIKeyZDLSMQFJULLIEF-UHFFFAOYSA-M
MW233.29 g/mol
LogP1.91
Rot. Bonds6

About 5-oxo-5-(4-propan-2-ylphenyl)pentanoate

5-oxo-5-(4-propan-2-ylphenyl)pentanoate (PubChem CID 7022366) has the molecular formula C14H17O3- and a molecular weight of 233.29 g/mol. Its IUPAC name is 5-oxo-5-(4-propan-2-ylphenyl)pentanoate.

Molecular Properties

Compound Name5-oxo-5-(4-propan-2-ylphenyl)pentanoate
PubChem CID7022366
Molecular FormulaC14H17O3-
Molecular Weight233.29 g/mol
Exact Mass233.12
IUPAC Name5-oxo-5-(4-propan-2-ylphenyl)pentanoate
SMILESCC(C)c1ccc(C(=O)CCCC(=O)[O-])cc1
InChIInChI=1S/C14H18O3/c1-10(2)11-6-8-12(9-7-11)13(15)4-3-5-14(16)17/h6-10H,3-5H2,1-2H3,(H,16,17)/p-1
InChIKeyZDLSMQFJULLIEF-UHFFFAOYSA-M
XLogP1.91
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-bis(4-propan-2-ylphenyl)pentane-1,5-dione
CID 23512927
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
6-oxo-6-(4-propan-2-ylphenyl)hexanamide
CID 174637388
4-methyl-1-(4-propan-2-ylphenyl)pentan-1-one
CID 43625084
5-(4-methylsulfanylphenyl)-5-oxopentanoate
CID 7009060
1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one
CID 118530705
5-oxo-5-(4-propan-2-ylanilino)pentanoate
CID 7038718
4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-one
CID 64565089
4-piperidin-1-yl-1-(4-propan-2-ylphenyl)butan-1-one
CID 70436740
lithium 4-propan-2-ylbenzoate
CID 58547643
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
1-(4-propan-2-ylphenyl)hexane-1,3-dione
CID 61393311

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-(4-propan-2-ylphenyl)pentanoate?
The IUPAC name of 5-oxo-5-(4-propan-2-ylphenyl)pentanoate (CID 7022366) is 5-oxo-5-(4-propan-2-ylphenyl)pentanoate.
What is the SMILES notation for 5-oxo-5-(4-propan-2-ylphenyl)pentanoate?
The canonical SMILES for 5-oxo-5-(4-propan-2-ylphenyl)pentanoate is CC(C)c1ccc(C(=O)CCCC(=O)[O-])cc1.
What is the InChIKey of 5-oxo-5-(4-propan-2-ylphenyl)pentanoate?
The InChIKey is ZDLSMQFJULLIEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18O3/c1-10(2)11-6-8-12(9-7-11)13(15)4-3-5-14(16)17/h6-10H,3-5H2,1-2H3,(H,16,17)/p-1.
What are the key properties of 5-oxo-5-(4-propan-2-ylphenyl)pentanoate?
5-oxo-5-(4-propan-2-ylphenyl)pentanoate has a molecular weight of 233.29 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-(4-propan-2-ylphenyl)pentanoate is sourced from PubChem (CID 7022366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).