2,2-bis(2,2-dimethylpropyl)-3-(4-methoxyphenyl)butanedioic acid

C21H32O5 — CID 154270093

IUPAC2,2-bis(2,2-dimethylpropyl)-3-(4-methoxyphenyl)butanedioic acid
SMILESCOc1ccc(C(C(=O)O)C(CC(C)(C)C)(CC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C21H32O5/c1-19(2,3)12-21(18(24)25,13-20(4,5)6)16(17(22)23)14-8-10-15(26-7)11-9-14/h8-11,16H,12-13H2,1-7H3,(H,22,23)(H,24,25)
InChIKeyURIFIVOCGIEAPR-UHFFFAOYSA-N
MW364.48 g/mol
LogP4.81
Rot. Bonds7

About 2,2-bis(2,2-dimethylpropyl)-3-(4-methoxyphenyl)butanedioic acid

2,2-bis(2,2-dimethylpropyl)-3-(4-methoxyphenyl)butanedioic acid (PubChem CID 154270093) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 2,2-bis(2,2-dimethylpropyl)-3-(4-methoxyphenyl)butanedioic acid.

Molecular Properties

Compound Name2,2-bis(2,2-dimethylpropyl)-3-(4-methoxyphenyl)butanedioic acid
PubChem CID154270093
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name2,2-bis(2,2-dimethylpropyl)-3-(4-methoxyphenyl)butanedioic acid
SMILESCOc1ccc(C(C(=O)O)C(CC(C)(C)C)(CC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C21H32O5/c1-19(2,3)12-21(18(24)25,13-20(4,5)6)16(17(22)23)14-8-10-15(26-7)11-9-14/h8-11,16H,12-13H2,1-7H3,(H,22,23)(H,24,25)
InChIKeyURIFIVOCGIEAPR-UHFFFAOYSA-N
XLogP4.81
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxyphenyl)-2,2-bis(2-methylpropyl)butanedioic acid
CID 154389531
2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)hydrazinyl]-3-methylbutanoic acid
CID 12751722
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid
CID 79623366
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022
3-[4-(4-methoxyphenoxy)phenyl]-2-(4-methoxyphenyl)propanoic acid
CID 20986100
(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708
3-fluoro-2-(4-methoxyphenyl)propanoic acid
CID 20555403
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
ethane;2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 143238154
3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid
CID 120687909
2-[2-(4-methoxyphenyl)butanoylamino]-2-methylbutanoic acid
CID 120686275

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,2-dimethylpropyl)-3-(4-methoxyphenyl)butanedioic acid?
The IUPAC name of 2,2-bis(2,2-dimethylpropyl)-3-(4-methoxyphenyl)butanedioic acid (CID 154270093) is 2,2-bis(2,2-dimethylpropyl)-3-(4-methoxyphenyl)butanedioic acid.
What is the SMILES notation for 2,2-bis(2,2-dimethylpropyl)-3-(4-methoxyphenyl)butanedioic acid?
The canonical SMILES for 2,2-bis(2,2-dimethylpropyl)-3-(4-methoxyphenyl)butanedioic acid is COc1ccc(C(C(=O)O)C(CC(C)(C)C)(CC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of 2,2-bis(2,2-dimethylpropyl)-3-(4-methoxyphenyl)butanedioic acid?
The InChIKey is URIFIVOCGIEAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-19(2,3)12-21(18(24)25,13-20(4,5)6)16(17(22)23)14-8-10-15(26-7)11-9-14/h8-11,16H,12-13H2,1-7H3,(H,22,23)(H,24,25).
What are the key properties of 2,2-bis(2,2-dimethylpropyl)-3-(4-methoxyphenyl)butanedioic acid?
2,2-bis(2,2-dimethylpropyl)-3-(4-methoxyphenyl)butanedioic acid has a molecular weight of 364.48 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,2-dimethylpropyl)-3-(4-methoxyphenyl)butanedioic acid is sourced from PubChem (CID 154270093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).