3-[2,5-di(propan-2-yl)phenyl]-2,2-dimethylpropanoic acid

C17H26O2 — CID 117411066

IUPAC3-[2,5-di(propan-2-yl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)c1ccc(C(C)C)c(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C17H26O2/c1-11(2)13-7-8-15(12(3)4)14(9-13)10-17(5,6)16(18)19/h7-9,11-12H,10H2,1-6H3,(H,18,19)
InChIKeyKRJFWBYGMRGOOQ-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.59
Rot. Bonds5

About 3-[2,5-di(propan-2-yl)phenyl]-2,2-dimethylpropanoic acid

3-[2,5-di(propan-2-yl)phenyl]-2,2-dimethylpropanoic acid (PubChem CID 117411066) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 3-[2,5-di(propan-2-yl)phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2,5-di(propan-2-yl)phenyl]-2,2-dimethylpropanoic acid
PubChem CID117411066
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name3-[2,5-di(propan-2-yl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)c1ccc(C(C)C)c(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C17H26O2/c1-11(2)13-7-8-15(12(3)4)14(9-13)10-17(5,6)16(18)19/h7-9,11-12H,10H2,1-6H3,(H,18,19)
InChIKeyKRJFWBYGMRGOOQ-UHFFFAOYSA-N
XLogP4.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[2,4-di(propan-2-yl)phenyl]-2,2-dimethyl-4-oxobutanoic acid
CID 65298257
2-methyl-2-[(5-methyl-2-propan-2-ylphenyl)methyl]propanedioic acid
CID 101075758
3-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2,2-dimethylpropanoic acid
CID 117458536
3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117411418
methyl 3-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethylpropanoate
CID 116927536
3-[2-(2-carboxy-2-methylpropyl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid
CID 54529212
[2,5-di(propan-2-yl)phenyl]methyl-dimethylsilane
CID 157468771
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
3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid
CID 117453579
4,4-difluoro-2,2-dimethyl-4-(4-propan-2-ylphenyl)butanoic acid
CID 65297789
3-chloro-N-[2,4-di(propan-2-yl)phenyl]-2,2-dimethylpropanamide
CID 63680547

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-di(propan-2-yl)phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2,5-di(propan-2-yl)phenyl]-2,2-dimethylpropanoic acid (CID 117411066) is 3-[2,5-di(propan-2-yl)phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2,5-di(propan-2-yl)phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2,5-di(propan-2-yl)phenyl]-2,2-dimethylpropanoic acid is CC(C)c1ccc(C(C)C)c(CC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-[2,5-di(propan-2-yl)phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is KRJFWBYGMRGOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-11(2)13-7-8-15(12(3)4)14(9-13)10-17(5,6)16(18)19/h7-9,11-12H,10H2,1-6H3,(H,18,19).
What are the key properties of 3-[2,5-di(propan-2-yl)phenyl]-2,2-dimethylpropanoic acid?
3-[2,5-di(propan-2-yl)phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 262.39 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-di(propan-2-yl)phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117411066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).