[2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate

C20H31NO3 — CID 101298072

IUPAC[2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(CC(=O)N(C)C)cc1C(C)(C)C
InChIInChI=1S/C20H31NO3/c1-13(22)24-18-15(19(2,3)4)10-14(12-17(23)21(8)9)11-16(18)20(5,6)7/h10-11H,12H2,1-9H3
InChIKeyWKQKOIMDOWTASS-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.84
Rot. Bonds3

About [2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate

[2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate (PubChem CID 101298072) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is [2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate
PubChem CID101298072
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name[2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(CC(=O)N(C)C)cc1C(C)(C)C
InChIInChI=1S/C20H31NO3/c1-13(22)24-18-15(19(2,3)4)10-14(12-17(23)21(8)9)11-16(18)20(5,6)7/h10-11H,12H2,1-9H3
InChIKeyWKQKOIMDOWTASS-UHFFFAOYSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,6-ditert-butylphenyl] acetate
CID 139910842
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
(2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate
CID 102013088
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
[2,6-ditert-butyl-4-(sulfanylmethyl)phenyl] 2-hydroxyacetate
CID 57462960
[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate
CID 177478950
propan-2-yl 2-(3,5-ditert-butyl-4-ethoxyphenyl)acetate
CID 82552909
[3-(aminomethyl)-2,6-ditert-butyl-4-hydroxyphenyl] acetate
CID 10880904
[2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate
CID 59708783
[2,6-ditert-butyl-4-(1H-pyrazol-4-ylamino)phenyl] acetate
CID 67813975
1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione
CID 57227940
[2-tert-butyl-6-[[3-tert-butyl-5-ethyl-2-(2-methylprop-2-enoyloxy)phenyl]methyl]-4-ethylphenyl] 2-methylprop-2-enoate
CID 18629559

Frequently Asked Questions

What is the IUPAC name of [2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate?
The IUPAC name of [2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate (CID 101298072) is [2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate.
What is the SMILES notation for [2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate?
The canonical SMILES for [2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate is CC(=O)Oc1c(C(C)(C)C)cc(CC(=O)N(C)C)cc1C(C)(C)C.
What is the InChIKey of [2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate?
The InChIKey is WKQKOIMDOWTASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-13(22)24-18-15(19(2,3)4)10-14(12-17(23)21(8)9)11-16(18)20(5,6)7/h10-11H,12H2,1-9H3.
What are the key properties of [2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate?
[2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate has a molecular weight of 333.47 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate is sourced from PubChem (CID 101298072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).