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

C19H28O5 — CID 154389531

IUPAC3-(4-methoxyphenyl)-2,2-bis(2-methylpropyl)butanedioic acid
SMILESCOc1ccc(C(C(=O)O)C(CC(C)C)(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C19H28O5/c1-12(2)10-19(18(22)23,11-13(3)4)16(17(20)21)14-6-8-15(24-5)9-7-14/h6-9,12-13,16H,10-11H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyFSOJLYKMDFSYKC-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.03
Rot. Bonds9

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

3-(4-methoxyphenyl)-2,2-bis(2-methylpropyl)butanedioic acid (PubChem CID 154389531) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2,2-bis(2-methylpropyl)butanedioic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2,2-bis(2-methylpropyl)butanedioic acid
PubChem CID154389531
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name3-(4-methoxyphenyl)-2,2-bis(2-methylpropyl)butanedioic acid
SMILESCOc1ccc(C(C(=O)O)C(CC(C)C)(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C19H28O5/c1-12(2)10-19(18(22)23,11-13(3)4)16(17(20)21)14-6-8-15(24-5)9-7-14/h6-9,12-13,16H,10-11H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyFSOJLYKMDFSYKC-UHFFFAOYSA-N
XLogP4.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-bis(2,2-dimethylpropyl)-3-(4-methoxyphenyl)butanedioic acid
CID 154270093
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
(2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid
CID 125456327
2-ethyl-2-hydroxy-3-(6-methoxynaphthalen-2-yl)butanoic acid
CID 79304708
3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid
CID 79623366
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022
2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)hydrazinyl]-3-methylbutanoic acid
CID 12751722
(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
(2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid
CID 129462911
ethane;2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 143238154

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2,2-bis(2-methylpropyl)butanedioic acid?
The IUPAC name of 3-(4-methoxyphenyl)-2,2-bis(2-methylpropyl)butanedioic acid (CID 154389531) is 3-(4-methoxyphenyl)-2,2-bis(2-methylpropyl)butanedioic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-2,2-bis(2-methylpropyl)butanedioic acid?
The canonical SMILES for 3-(4-methoxyphenyl)-2,2-bis(2-methylpropyl)butanedioic acid is COc1ccc(C(C(=O)O)C(CC(C)C)(CC(C)C)C(=O)O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2,2-bis(2-methylpropyl)butanedioic acid?
The InChIKey is FSOJLYKMDFSYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-12(2)10-19(18(22)23,11-13(3)4)16(17(20)21)14-6-8-15(24-5)9-7-14/h6-9,12-13,16H,10-11H2,1-5H3,(H,20,21)(H,22,23).
What are the key properties of 3-(4-methoxyphenyl)-2,2-bis(2-methylpropyl)butanedioic acid?
3-(4-methoxyphenyl)-2,2-bis(2-methylpropyl)butanedioic acid has a molecular weight of 336.43 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2,2-bis(2-methylpropyl)butanedioic acid is sourced from PubChem (CID 154389531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).