2,2,3,3-tetramethyl-4,4-bis(4-propan-2-yloxyphenyl)hexanedioic acid

C28H38O6 — CID 19013093

IUPAC2,2,3,3-tetramethyl-4,4-bis(4-propan-2-yloxyphenyl)hexanedioic acid
SMILESCC(C)Oc1ccc(C(CC(=O)O)(c2ccc(OC(C)C)cc2)C(C)(C)C(C)(C)C(=O)O)cc1
InChIInChI=1S/C28H38O6/c1-18(2)33-22-13-9-20(10-14-22)28(17-24(29)30,27(7,8)26(5,6)25(31)32)21-11-15-23(16-12-21)34-19(3)4/h9-16,18-19H,17H2,1-8H3,(H,29,30)(H,31,32)
InChIKeyAEDVLKSZEMBDII-UHFFFAOYSA-N
MW470.61 g/mol
LogP6.16
Rot. Bonds11

About 2,2,3,3-tetramethyl-4,4-bis(4-propan-2-yloxyphenyl)hexanedioic acid

2,2,3,3-tetramethyl-4,4-bis(4-propan-2-yloxyphenyl)hexanedioic acid (PubChem CID 19013093) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is 2,2,3,3-tetramethyl-4,4-bis(4-propan-2-yloxyphenyl)hexanedioic acid.

Molecular Properties

Compound Name2,2,3,3-tetramethyl-4,4-bis(4-propan-2-yloxyphenyl)hexanedioic acid
PubChem CID19013093
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name2,2,3,3-tetramethyl-4,4-bis(4-propan-2-yloxyphenyl)hexanedioic acid
SMILESCC(C)Oc1ccc(C(CC(=O)O)(c2ccc(OC(C)C)cc2)C(C)(C)C(C)(C)C(=O)O)cc1
InChIInChI=1S/C28H38O6/c1-18(2)33-22-13-9-20(10-14-22)28(17-24(29)30,27(7,8)26(5,6)25(31)32)21-11-15-23(16-12-21)34-19(3)4/h9-16,18-19H,17H2,1-8H3,(H,29,30)(H,31,32)
InChIKeyAEDVLKSZEMBDII-UHFFFAOYSA-N
XLogP6.16
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,2,3,3-tetramethyl-4,4-bis(4-propan-2-yloxyphenyl)hexanedioic acid with MolForge

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Related Compounds

3-hydroxy-2,2-dimethyl-3-(4-propan-2-yloxyphenyl)butanoic acid
CID 55071473
3-(ethylamino)-3-(4-propan-2-yloxyphenyl)butanoic acid
CID 65233979
2-amino-2-(4-propan-2-yloxyphenyl)propanoic acid
CID 24692906
3-(4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 64526180
3-[4-(difluoromethoxy)phenyl]-3-hydroxybutanoic acid
CID 62395470
3,3-dimethyl-5-(4-propan-2-yloxyphenyl)pentanoic acid
CID 62930718
2-(4-propan-2-yloxyanilino)acetic acid
CID 28969819
2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid
CID 104643867
3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid
CID 64527374
2-[ethyl(formyl)amino]-2-(4-propan-2-yloxyphenyl)propanoic acid
CID 63688316
1-phenyl-1-(4-propan-2-yloxyphenyl)ethanol
CID 62795392
3-phenyl-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 2939109

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetramethyl-4,4-bis(4-propan-2-yloxyphenyl)hexanedioic acid?
The IUPAC name of 2,2,3,3-tetramethyl-4,4-bis(4-propan-2-yloxyphenyl)hexanedioic acid (CID 19013093) is 2,2,3,3-tetramethyl-4,4-bis(4-propan-2-yloxyphenyl)hexanedioic acid.
What is the SMILES notation for 2,2,3,3-tetramethyl-4,4-bis(4-propan-2-yloxyphenyl)hexanedioic acid?
The canonical SMILES for 2,2,3,3-tetramethyl-4,4-bis(4-propan-2-yloxyphenyl)hexanedioic acid is CC(C)Oc1ccc(C(CC(=O)O)(c2ccc(OC(C)C)cc2)C(C)(C)C(C)(C)C(=O)O)cc1.
What is the InChIKey of 2,2,3,3-tetramethyl-4,4-bis(4-propan-2-yloxyphenyl)hexanedioic acid?
The InChIKey is AEDVLKSZEMBDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O6/c1-18(2)33-22-13-9-20(10-14-22)28(17-24(29)30,27(7,8)26(5,6)25(31)32)21-11-15-23(16-12-21)34-19(3)4/h9-16,18-19H,17H2,1-8H3,(H,29,30)(H,31,32).
What are the key properties of 2,2,3,3-tetramethyl-4,4-bis(4-propan-2-yloxyphenyl)hexanedioic acid?
2,2,3,3-tetramethyl-4,4-bis(4-propan-2-yloxyphenyl)hexanedioic acid has a molecular weight of 470.61 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetramethyl-4,4-bis(4-propan-2-yloxyphenyl)hexanedioic acid is sourced from PubChem (CID 19013093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).