propan-2-yl 4-(2,5-dimethylphenoxy)-3-methylpentanoate

C17H26O3 — CID 146594320

IUPACpropan-2-yl 4-(2,5-dimethylphenoxy)-3-methylpentanoate
SMILESCc1ccc(C)c(OC(C)C(C)CC(=O)OC(C)C)c1
InChIInChI=1S/C17H26O3/c1-11(2)19-17(18)10-14(5)15(6)20-16-9-12(3)7-8-13(16)4/h7-9,11,14-15H,10H2,1-6H3
InChIKeyARZHCTFMBMYRIE-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.05
Rot. Bonds6

About propan-2-yl 4-(2,5-dimethylphenoxy)-3-methylpentanoate

propan-2-yl 4-(2,5-dimethylphenoxy)-3-methylpentanoate (PubChem CID 146594320) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is propan-2-yl 4-(2,5-dimethylphenoxy)-3-methylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 4-(2,5-dimethylphenoxy)-3-methylpentanoate
PubChem CID146594320
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namepropan-2-yl 4-(2,5-dimethylphenoxy)-3-methylpentanoate
SMILESCc1ccc(C)c(OC(C)C(C)CC(=O)OC(C)C)c1
InChIInChI=1S/C17H26O3/c1-11(2)19-17(18)10-14(5)15(6)20-16-9-12(3)7-8-13(16)4/h7-9,11,14-15H,10H2,1-6H3
InChIKeyARZHCTFMBMYRIE-UHFFFAOYSA-N
XLogP4.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-dimethylphenoxy)-3-methylpentanoic acid
CID 146594290
propan-2-yl 3-(2,5-dimethylphenoxy)propanoate
CID 112722920
2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide
CID 4945104
propan-2-yl 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 54941393
2-butan-2-yloxy-1,4-dimethylbenzene
CID 20737129
2-(2,5-dimethylphenoxy)-N-[3-(4-propan-2-yloxyphenyl)propyl]propanamide
CID 132655449
propan-2-yl 2-(3-methoxy-4-methylphenyl)acetate
CID 112723040
propan-2-yl 2-(N,2,4-trimethylanilino)acetate
CID 60967713
2-(2,5-dimethylphenoxy)-N-[4-[2-(2,5-dimethylphenoxy)propanoylamino]phenyl]propanamide
CID 4945097
2-(2,5-dimethylphenoxy)-N-(2-methylpropyl)butanamide
CID 53284304
propan-2-yl 2-(2-acetyl-4-methylphenoxy)acetate
CID 54942552
3-(2,5-dimethylphenoxy)-2-methylpropanoic acid
CID 43537634

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2,5-dimethylphenoxy)-3-methylpentanoate?
The IUPAC name of propan-2-yl 4-(2,5-dimethylphenoxy)-3-methylpentanoate (CID 146594320) is propan-2-yl 4-(2,5-dimethylphenoxy)-3-methylpentanoate.
What is the SMILES notation for propan-2-yl 4-(2,5-dimethylphenoxy)-3-methylpentanoate?
The canonical SMILES for propan-2-yl 4-(2,5-dimethylphenoxy)-3-methylpentanoate is Cc1ccc(C)c(OC(C)C(C)CC(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 4-(2,5-dimethylphenoxy)-3-methylpentanoate?
The InChIKey is ARZHCTFMBMYRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-11(2)19-17(18)10-14(5)15(6)20-16-9-12(3)7-8-13(16)4/h7-9,11,14-15H,10H2,1-6H3.
What are the key properties of propan-2-yl 4-(2,5-dimethylphenoxy)-3-methylpentanoate?
propan-2-yl 4-(2,5-dimethylphenoxy)-3-methylpentanoate has a molecular weight of 278.39 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2,5-dimethylphenoxy)-3-methylpentanoate is sourced from PubChem (CID 146594320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).