[2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate

C19H22O2 — CID 166105483

IUPAC[2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate
SMILESCCC(C)c1cc(-c2ccc(C)cc2)ccc1OC(C)=O
InChIInChI=1S/C19H22O2/c1-5-14(3)18-12-17(10-11-19(18)21-15(4)20)16-8-6-13(2)7-9-16/h6-12,14H,5H2,1-4H3
InChIKeyPZDCZSUXZOIGHX-UHFFFAOYSA-N
MW282.38 g/mol
LogP5.10
Rot. Bonds4

About [2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate

[2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate (PubChem CID 166105483) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is [2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate.

Molecular Properties

Compound Name[2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate
PubChem CID166105483
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name[2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate
SMILESCCC(C)c1cc(-c2ccc(C)cc2)ccc1OC(C)=O
InChIInChI=1S/C19H22O2/c1-5-14(3)18-12-17(10-11-19(18)21-15(4)20)16-8-6-13(2)7-9-16/h6-12,14H,5H2,1-4H3
InChIKeyPZDCZSUXZOIGHX-UHFFFAOYSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.38
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-acetyloxy-4-butan-2-ylbenzoic acid
CID 167317141
[4-(4-acetyloxy-3-aminophenyl)-2-aminophenyl] acetate
CID 172815309
3-amino-3-methylsulfanylpropanenitrile;butane;[2-methyl-4-(4-methylphenyl)phenyl] acetate
CID 171841202
(4-butan-2-yl-3,5-dimethylphenyl) acetate
CID 158728022
(2-butan-2-yl-6-propan-2-ylphenyl) acetate
CID 172616842
(2,4-diphenylphenyl) acetate
CID 57057849
[4-methyl-2-[1-(4-methylphenyl)-5-oxohex-1-yn-3-yl]phenyl] acetate
CID 122218912
2-(2-butan-2-ylphenoxy)-1-(4-methylphenyl)ethanone
CID 43413886
1-ethoxy-2-methyl-4-(4-methylphenyl)benzene
CID 59737736
(2,4-dimethylphenyl) 2-methylbutanoate
CID 20826576
2-butan-2-yl-1,4-diphenylbenzene
CID 57314523
[2-butan-2-yl-4,6-bis(dihydroxyamino)phenyl] acetate
CID 163139037

Frequently Asked Questions

What is the IUPAC name of [2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate?
The IUPAC name of [2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate (CID 166105483) is [2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate.
What is the SMILES notation for [2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate?
The canonical SMILES for [2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate is CCC(C)c1cc(-c2ccc(C)cc2)ccc1OC(C)=O.
What is the InChIKey of [2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate?
The InChIKey is PZDCZSUXZOIGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-5-14(3)18-12-17(10-11-19(18)21-15(4)20)16-8-6-13(2)7-9-16/h6-12,14H,5H2,1-4H3.
What are the key properties of [2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate?
[2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate has a molecular weight of 282.38 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate is sourced from PubChem (CID 166105483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).