2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid

C16H22O5 — CID 127027156

IUPAC2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid
SMILESCC(C)(C)c1ccc(CCC(O)(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyQNFWRHKLBLSSPB-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.21
Rot. Bonds6

About 2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid

2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid (PubChem CID 127027156) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid
PubChem CID127027156
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid
SMILESCC(C)(C)c1ccc(CCC(O)(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyQNFWRHKLBLSSPB-UHFFFAOYSA-N
XLogP2.21
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid (CID 127027156) is 2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid is CC(C)(C)c1ccc(CCC(O)(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid?
The InChIKey is QNFWRHKLBLSSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid?
2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid has a molecular weight of 294.35 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 127027156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).