4-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-4-oxobutanoic acid

C20H30O4 — CID 139838897

IUPAC4-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-4-oxobutanoic acid
SMILESCCC(C)(C)c1cc(C(=O)CCC(=O)O)cc(C(C)(C)CC)c1O
InChIInChI=1S/C20H30O4/c1-7-19(3,4)14-11-13(16(21)9-10-17(22)23)12-15(18(14)24)20(5,6)8-2/h11-12,24H,7-10H2,1-6H3,(H,22,23)
InChIKeyAOOOPNVPSPEFSE-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.81
Rot. Bonds8

About 4-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-4-oxobutanoic acid

4-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-4-oxobutanoic acid (PubChem CID 139838897) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-4-oxobutanoic acid
PubChem CID139838897
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name4-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-4-oxobutanoic acid
SMILESCCC(C)(C)c1cc(C(=O)CCC(=O)O)cc(C(C)(C)CC)c1O
InChIInChI=1S/C20H30O4/c1-7-19(3,4)14-11-13(16(21)9-10-17(22)23)12-15(18(14)24)20(5,6)8-2/h11-12,24H,7-10H2,1-6H3,(H,22,23)
InChIKeyAOOOPNVPSPEFSE-UHFFFAOYSA-N
XLogP4.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethanone
CID 86631892
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876
1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
CID 74763904
4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzenesulfonic acid
CID 87316224
4-[3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl]-2,6-bis(2-methylbutan-2-yl)phenol
CID 54117859
1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one
CID 153384885
2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
3-[4-hydroxy-3-(2-methylbutan-2-yl)phenoxy]propanoic acid
CID 139838830
5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82265796
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one
CID 57118009
3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
CID 54423476
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone
CID 21480176

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-4-oxobutanoic acid (CID 139838897) is 4-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-4-oxobutanoic acid is CCC(C)(C)c1cc(C(=O)CCC(=O)O)cc(C(C)(C)CC)c1O.
What is the InChIKey of 4-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-4-oxobutanoic acid?
The InChIKey is AOOOPNVPSPEFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-7-19(3,4)14-11-13(16(21)9-10-17(22)23)12-15(18(14)24)20(5,6)8-2/h11-12,24H,7-10H2,1-6H3,(H,22,23).
What are the key properties of 4-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-4-oxobutanoic acid?
4-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-4-oxobutanoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 139838897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).