2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]propanedioic acid

C31H44O4 — CID 150310481

IUPAC2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]propanedioic acid
SMILESCC(C)(C)CC(C)(C)c1ccc(C(C(=O)O)(C(=O)O)c2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C31H44O4/c1-27(2,3)19-29(7,8)21-11-15-23(16-12-21)31(25(32)33,26(34)35)24-17-13-22(14-18-24)30(9,10)20-28(4,5)6/h11-18H,19-20H2,1-10H3,(H,32,33)(H,34,35)
InChIKeyGLMUKCHDMSTZCA-UHFFFAOYSA-N
MW480.69 g/mol
LogP7.57
Rot. Bonds8

About 2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]propanedioic acid

2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]propanedioic acid (PubChem CID 150310481) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is 2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]propanedioic acid.

Molecular Properties

Compound Name2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]propanedioic acid
PubChem CID150310481
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]propanedioic acid
SMILESCC(C)(C)CC(C)(C)c1ccc(C(C(=O)O)(C(=O)O)c2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C31H44O4/c1-27(2,3)19-29(7,8)21-11-15-23(16-12-21)31(25(32)33,26(34)35)24-17-13-22(14-18-24)30(9,10)20-28(4,5)6/h11-18H,19-20H2,1-10H3,(H,32,33)(H,34,35)
InChIKeyGLMUKCHDMSTZCA-UHFFFAOYSA-N
XLogP7.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]propanedioic acid?
The IUPAC name of 2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]propanedioic acid (CID 150310481) is 2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]propanedioic acid.
What is the SMILES notation for 2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]propanedioic acid?
The canonical SMILES for 2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]propanedioic acid is CC(C)(C)CC(C)(C)c1ccc(C(C(=O)O)(C(=O)O)c2ccc(C(C)(C)CC(C)(C)C)cc2)cc1.
What is the InChIKey of 2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]propanedioic acid?
The InChIKey is GLMUKCHDMSTZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O4/c1-27(2,3)19-29(7,8)21-11-15-23(16-12-21)31(25(32)33,26(34)35)24-17-13-22(14-18-24)30(9,10)20-28(4,5)6/h11-18H,19-20H2,1-10H3,(H,32,33)(H,34,35).
What are the key properties of 2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]propanedioic acid?
2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]propanedioic acid has a molecular weight of 480.69 g/mol, XLogP of 7.57, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]propanedioic acid is sourced from PubChem (CID 150310481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).