2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid

C14H18O3 — CID 171318112

IUPAC2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid
SMILESCC(C)c1ccc(CCCC(=O)C(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-10(2)12-8-6-11(7-9-12)4-3-5-13(15)14(16)17/h6-10H,3-5H2,1-2H3,(H,16,17)
InChIKeyPORNUBWOPVKEPJ-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.79
Rot. Bonds6

About 2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid

2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid (PubChem CID 171318112) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid.

Molecular Properties

Compound Name2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid
PubChem CID171318112
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid
SMILESCC(C)c1ccc(CCCC(=O)C(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-10(2)12-8-6-11(7-9-12)4-3-5-13(15)14(16)17/h6-10H,3-5H2,1-2H3,(H,16,17)
InChIKeyPORNUBWOPVKEPJ-UHFFFAOYSA-N
XLogP2.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid
CID 82224317
N',N'-dimethyl-4-(4-propan-2-ylphenyl)butanehydrazide
CID 116847673
ethane;3-(4-propan-2-ylphenyl)propanamide
CID 142410323
(2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate
CID 6956821
N-methyl-3-(4-propan-2-ylphenyl)propanamide
CID 41455606
1-amino-4-(4-propan-2-ylphenyl)butan-2-one
CID 95439232
4-[4-(1-aminopropan-2-yl)phenyl]butanoic acid
CID 57275186
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
CID 176687578
(2S)-2-amino-N-[3-(4-propan-2-ylphenyl)propyl]propanamide
CID 119322585
ethane;3-(4-propan-2-ylphenyl)propane-1-thiol
CID 144873954
2-methyl-4-[3-oxo-5-(4-propan-2-ylphenyl)pentyl]benzoic acid
CID 70377931

Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid?
The IUPAC name of 2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid (CID 171318112) is 2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid.
What is the SMILES notation for 2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid?
The canonical SMILES for 2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid is CC(C)c1ccc(CCCC(=O)C(=O)O)cc1.
What is the InChIKey of 2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid?
The InChIKey is PORNUBWOPVKEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(2)12-8-6-11(7-9-12)4-3-5-13(15)14(16)17/h6-10H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid?
2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid has a molecular weight of 234.29 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid is sourced from PubChem (CID 171318112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).