4-(2,5-dimethylphenoxy)-3-methylpentanoic acid

C14H20O3 — CID 146594290

IUPAC4-(2,5-dimethylphenoxy)-3-methylpentanoic acid
SMILESCc1ccc(C)c(OC(C)C(C)CC(=O)O)c1
InChIInChI=1S/C14H20O3/c1-9-5-6-10(2)13(7-9)17-12(4)11(3)8-14(15)16/h5-7,11-12H,8H2,1-4H3,(H,15,16)
InChIKeySLOSGHQFTLOPMU-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.18
Rot. Bonds5

About 4-(2,5-dimethylphenoxy)-3-methylpentanoic acid

4-(2,5-dimethylphenoxy)-3-methylpentanoic acid (PubChem CID 146594290) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-(2,5-dimethylphenoxy)-3-methylpentanoic acid.

Molecular Properties

Compound Name4-(2,5-dimethylphenoxy)-3-methylpentanoic acid
PubChem CID146594290
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4-(2,5-dimethylphenoxy)-3-methylpentanoic acid
SMILESCc1ccc(C)c(OC(C)C(C)CC(=O)O)c1
InChIInChI=1S/C14H20O3/c1-9-5-6-10(2)13(7-9)17-12(4)11(3)8-14(15)16/h5-7,11-12H,8H2,1-4H3,(H,15,16)
InChIKeySLOSGHQFTLOPMU-UHFFFAOYSA-N
XLogP3.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

propan-2-yl 4-(2,5-dimethylphenoxy)-3-methylpentanoate
CID 146594320
2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide
CID 4945104
3-(2,5-dimethylphenoxy)-2-methylpropanoic acid
CID 43537634
2-butan-2-yloxy-1,4-dimethylbenzene
CID 20737129
3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 125151357
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461286
(2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157150
(3R)-3-(4-tert-butylphenyl)-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propanoic acid
CID 7044999
(2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-phenylethyl]butanamide
CID 28564545
2-(2,5-dimethylphenoxy)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 79031567
(2R)-2-(2,5-dimethylphenoxy)-N-phenylpropanamide
CID 7379538
2-(2,5-dimethylphenoxy)-N-[4-[2-(2,5-dimethylphenoxy)propanoylamino]phenyl]propanamide
CID 4945097

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenoxy)-3-methylpentanoic acid?
The IUPAC name of 4-(2,5-dimethylphenoxy)-3-methylpentanoic acid (CID 146594290) is 4-(2,5-dimethylphenoxy)-3-methylpentanoic acid.
What is the SMILES notation for 4-(2,5-dimethylphenoxy)-3-methylpentanoic acid?
The canonical SMILES for 4-(2,5-dimethylphenoxy)-3-methylpentanoic acid is Cc1ccc(C)c(OC(C)C(C)CC(=O)O)c1.
What is the InChIKey of 4-(2,5-dimethylphenoxy)-3-methylpentanoic acid?
The InChIKey is SLOSGHQFTLOPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9-5-6-10(2)13(7-9)17-12(4)11(3)8-14(15)16/h5-7,11-12H,8H2,1-4H3,(H,15,16).
What are the key properties of 4-(2,5-dimethylphenoxy)-3-methylpentanoic acid?
4-(2,5-dimethylphenoxy)-3-methylpentanoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenoxy)-3-methylpentanoic acid is sourced from PubChem (CID 146594290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).