(5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate

C15H22O3 — CID 78894828

IUPAC(5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate
SMILESCOCCCC(=O)Oc1cc(C)ccc1C(C)C
InChIInChI=1S/C15H22O3/c1-11(2)13-8-7-12(3)10-14(13)18-15(16)6-5-9-17-4/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyWYNLKZJEHJYXOM-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.45
Rot. Bonds6

About (5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate

(5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate (PubChem CID 78894828) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate
PubChem CID78894828
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate
SMILESCOCCCC(=O)Oc1cc(C)ccc1C(C)C
InChIInChI=1S/C15H22O3/c1-11(2)13-8-7-12(3)10-14(13)18-15(16)6-5-9-17-4/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyWYNLKZJEHJYXOM-UHFFFAOYSA-N
XLogP3.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)ethyl-dimethyl-[4-(5-methyl-2-propan-2-ylphenoxy)-4-oxobutyl]azanium
CID 58592307
ethyl (5-methyl-2-propan-2-ylphenyl) carbonate
CID 162444144
methyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate
CID 78933644
(3,5-dimethoxyphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8758790
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
(5-methyl-2-propan-2-ylphenyl) (Z)-2-methylbut-2-enoate
CID 24862589
(3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 680450
(3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072416
2-methoxy-N-(2-methoxyethyl)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]ethanamine
CID 5262022
propan-2-yl 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 54941393
(5-methyl-2-propan-2-ylphenyl) 2-(2H-tetrazol-5-yl)acetate
CID 142678181
methyl N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]carbamate
CID 4280995

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate (CID 78894828) is (5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate is COCCCC(=O)Oc1cc(C)ccc1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate?
The InChIKey is WYNLKZJEHJYXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-11(2)13-8-7-12(3)10-14(13)18-15(16)6-5-9-17-4/h7-8,10-11H,5-6,9H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate?
(5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate has a molecular weight of 250.34 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate is sourced from PubChem (CID 78894828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).