5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid

C15H20F2O3 — CID 62942204

IUPAC5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid
SMILESCCOc1ccc(C)cc1C(F)(F)CC(C)CC(=O)O
InChIInChI=1S/C15H20F2O3/c1-4-20-13-6-5-10(2)7-12(13)15(16,17)9-11(3)8-14(18)19/h5-7,11H,4,8-9H2,1-3H3,(H,18,19)
InChIKeySMSOXDKCTKYBLD-UHFFFAOYSA-N
MW286.32 g/mol
LogP3.99
Rot. Bonds7

About 5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid

5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid (PubChem CID 62942204) has the molecular formula C15H20F2O3 and a molecular weight of 286.32 g/mol. Its IUPAC name is 5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid.

Molecular Properties

Compound Name5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid
PubChem CID62942204
Molecular FormulaC15H20F2O3
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid
SMILESCCOc1ccc(C)cc1C(F)(F)CC(C)CC(=O)O
InChIInChI=1S/C15H20F2O3/c1-4-20-13-6-5-10(2)7-12(13)15(16,17)9-11(3)8-14(18)19/h5-7,11H,4,8-9H2,1-3H3,(H,18,19)
InChIKeySMSOXDKCTKYBLD-UHFFFAOYSA-N
XLogP3.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2,5-dimethylphenyl)-5,5-difluoro-3-methylpentanoic acid
CID 62942566
5-amino-5-(2-ethoxy-5-methylphenyl)-3-methylpentanoic acid
CID 62941477
3-(2-ethoxy-5-methylphenyl)pentanoic acid
CID 83958110
4-(2-ethoxy-5-methylphenyl)-4-hydroxy-3-(propan-2-ylamino)butanoic acid
CID 82349047
3-bromo-4-(2-ethoxy-5-methylphenyl)-4-oxobutanoic acid
CID 79785893
4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid
CID 115219712
4-[[(1R)-1-(2-ethoxy-5-methylphenyl)ethyl]amino]-4-oxobutanoic acid
CID 42219989
5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62934490
4-(2-ethoxy-5-methylphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297696
(2S)-2-amino-2-(2-ethoxy-5-methylphenyl)acetic acid
CID 7016959
(1R)-1-(2-ethoxy-5-methylphenyl)ethanol
CID 63364902
4,4,4-trifluoro-3-(5-methyl-2-propan-2-ylphenoxy)butanoic acid
CID 63074112

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid?
The IUPAC name of 5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid (CID 62942204) is 5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid.
What is the SMILES notation for 5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid?
The canonical SMILES for 5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid is CCOc1ccc(C)cc1C(F)(F)CC(C)CC(=O)O.
What is the InChIKey of 5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid?
The InChIKey is SMSOXDKCTKYBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O3/c1-4-20-13-6-5-10(2)7-12(13)15(16,17)9-11(3)8-14(18)19/h5-7,11H,4,8-9H2,1-3H3,(H,18,19).
What are the key properties of 5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid?
5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid has a molecular weight of 286.32 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid is sourced from PubChem (CID 62942204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).