(3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate

C21H26O3 — CID 2072416

IUPAC(3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
SMILESCc1cccc(OC(=O)CCCOc2ccc(C(C)C)c(C)c2)c1
InChIInChI=1S/C21H26O3/c1-15(2)20-11-10-18(14-17(20)4)23-12-6-9-21(22)24-19-8-5-7-16(3)13-19/h5,7-8,10-11,13-15H,6,9,12H2,1-4H3
InChIKeyKKLNHLPSSDIHEO-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.19
Rot. Bonds7

About (3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate

(3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate (PubChem CID 2072416) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate.

Molecular Properties

Compound Name(3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
PubChem CID2072416
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
SMILESCc1cccc(OC(=O)CCCOc2ccc(C(C)C)c(C)c2)c1
InChIInChI=1S/C21H26O3/c1-15(2)20-11-10-18(14-17(20)4)23-12-6-9-21(22)24-19-8-5-7-16(3)13-19/h5,7-8,10-11,13-15H,6,9,12H2,1-4H3
InChIKeyKKLNHLPSSDIHEO-UHFFFAOYSA-N
XLogP5.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.19
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

(4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072433
(4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072435
(4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072458
(4-ethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072421
bis(3-methylphenyl) pentanedioate
CID 70246036
4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793596
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
N-(2,4-dimethylphenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072237
3-(3-methyl-4-propan-2-ylphenoxy)propan-1-ol
CID 43509991
4-(3-methylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
CID 19173643
(3-methylphenyl) 4-methylpentanoate
CID 78776851
4-(3-methylphenoxy)butanoyl bromide
CID 21330549

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate?
The IUPAC name of (3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate (CID 2072416) is (3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate.
What is the SMILES notation for (3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate?
The canonical SMILES for (3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate is Cc1cccc(OC(=O)CCCOc2ccc(C(C)C)c(C)c2)c1.
What is the InChIKey of (3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate?
The InChIKey is KKLNHLPSSDIHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-15(2)20-11-10-18(14-17(20)4)23-12-6-9-21(22)24-19-8-5-7-16(3)13-19/h5,7-8,10-11,13-15H,6,9,12H2,1-4H3.
What are the key properties of (3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate?
(3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate has a molecular weight of 326.44 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate is sourced from PubChem (CID 2072416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).