2-(4-tert-butylphenyl)-5-oxohexanoic acid

C16H22O3 — CID 70455282

IUPAC2-(4-tert-butylphenyl)-5-oxohexanoic acid
SMILESCC(=O)CCC(C(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H22O3/c1-11(17)5-10-14(15(18)19)12-6-8-13(9-7-12)16(2,3)4/h6-9,14H,5,10H2,1-4H3,(H,18,19)
InChIKeyBBQRUUHSTKPBPT-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.52
Rot. Bonds5

About 2-(4-tert-butylphenyl)-5-oxohexanoic acid

2-(4-tert-butylphenyl)-5-oxohexanoic acid (PubChem CID 70455282) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-oxohexanoic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-oxohexanoic acid
PubChem CID70455282
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name2-(4-tert-butylphenyl)-5-oxohexanoic acid
SMILESCC(=O)CCC(C(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H22O3/c1-11(17)5-10-14(15(18)19)12-6-8-13(9-7-12)16(2,3)4/h6-9,14H,5,10H2,1-4H3,(H,18,19)
InChIKeyBBQRUUHSTKPBPT-UHFFFAOYSA-N
XLogP3.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(4-tert-butylphenyl)-3-hydroxypropanoic acid
CID 129412348
4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid
CID 82140106
2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 82141249
2-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 68887185
2-(4-tert-butylphenyl)-2-hydroxyacetic acid
CID 20532744
2-(4-tert-butylphenyl)pentanamide
CID 10728355
(4R)-4-amino-4-(4-tert-butylphenyl)butanoic acid
CID 28744369
3-amino-2-[4-(2-hydroxypropan-2-yl)phenyl]propanoic acid
CID 117116162
magnesium;2-(4-tert-butylphenyl)propanedioic acid;hydride
CID 174967969
2-(4-fluorophenyl)-5,5-dimethylhexanoic acid
CID 79434707
(2R)-2-(4-tert-butylphenyl)-4-phenylbutanamide
CID 129383585
methyl (2S)-2-(4-tert-butylphenyl)pentanoate
CID 93492943

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-oxohexanoic acid?
The IUPAC name of 2-(4-tert-butylphenyl)-5-oxohexanoic acid (CID 70455282) is 2-(4-tert-butylphenyl)-5-oxohexanoic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-oxohexanoic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-oxohexanoic acid is CC(=O)CCC(C(=O)O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-oxohexanoic acid?
The InChIKey is BBQRUUHSTKPBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-11(17)5-10-14(15(18)19)12-6-8-13(9-7-12)16(2,3)4/h6-9,14H,5,10H2,1-4H3,(H,18,19).
What are the key properties of 2-(4-tert-butylphenyl)-5-oxohexanoic acid?
2-(4-tert-butylphenyl)-5-oxohexanoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-oxohexanoic acid is sourced from PubChem (CID 70455282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).