4-[2,4-di(propan-2-yl)phenyl]-2,2-dimethyl-4-oxobutanoic acid

C18H26O3 — CID 65298257

IUPAC4-[2,4-di(propan-2-yl)phenyl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)c1ccc(C(=O)CC(C)(C)C(=O)O)c(C(C)C)c1
InChIInChI=1S/C18H26O3/c1-11(2)13-7-8-14(15(9-13)12(3)4)16(19)10-18(5,6)17(20)21/h7-9,11-12H,10H2,1-6H3,(H,20,21)
InChIKeyDPGOEMLKAGRXPP-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.62
Rot. Bonds6

About 4-[2,4-di(propan-2-yl)phenyl]-2,2-dimethyl-4-oxobutanoic acid

4-[2,4-di(propan-2-yl)phenyl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65298257) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 4-[2,4-di(propan-2-yl)phenyl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2,4-di(propan-2-yl)phenyl]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65298257
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name4-[2,4-di(propan-2-yl)phenyl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)c1ccc(C(=O)CC(C)(C)C(=O)O)c(C(C)C)c1
InChIInChI=1S/C18H26O3/c1-11(2)13-7-8-14(15(9-13)12(3)4)16(19)10-18(5,6)17(20)21/h7-9,11-12H,10H2,1-6H3,(H,20,21)
InChIKeyDPGOEMLKAGRXPP-UHFFFAOYSA-N
XLogP4.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2,5-di(propan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117411066
1-[2,4-di(propan-2-yl)phenyl]hexan-1-one
CID 43338073
1-[2,4-di(propan-2-yl)phenyl]-2-methylpropan-1-one
CID 43160225
1-[2,4-di(propan-2-yl)phenyl]octan-1-one
CID 63492659
2,2-dichloro-1-[2,4-di(propan-2-yl)phenyl]ethanone
CID 22770095
2-tert-butyl-4-propan-2-ylbenzoic acid
CID 70422407
4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727274
2-iodo-4-propan-2-ylbenzoic acid
CID 131312155
3-chloro-N-[2,4-di(propan-2-yl)phenyl]-2,2-dimethylpropanamide
CID 63680547
[2,4-di(propan-2-yl)phenyl]-(4-iodophenyl)methanone
CID 63492494
3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid
CID 115136415
2-[2,5-di(propan-2-yl)phenyl]-2-hydroxyacetic acid
CID 117345122

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-di(propan-2-yl)phenyl]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[2,4-di(propan-2-yl)phenyl]-2,2-dimethyl-4-oxobutanoic acid (CID 65298257) is 4-[2,4-di(propan-2-yl)phenyl]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2,4-di(propan-2-yl)phenyl]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2,4-di(propan-2-yl)phenyl]-2,2-dimethyl-4-oxobutanoic acid is CC(C)c1ccc(C(=O)CC(C)(C)C(=O)O)c(C(C)C)c1.
What is the InChIKey of 4-[2,4-di(propan-2-yl)phenyl]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is DPGOEMLKAGRXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-11(2)13-7-8-14(15(9-13)12(3)4)16(19)10-18(5,6)17(20)21/h7-9,11-12H,10H2,1-6H3,(H,20,21).
What are the key properties of 4-[2,4-di(propan-2-yl)phenyl]-2,2-dimethyl-4-oxobutanoic acid?
4-[2,4-di(propan-2-yl)phenyl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 290.40 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-di(propan-2-yl)phenyl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65298257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).