[2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate

C24H38O6 — CID 118042301

IUPAC[2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)Oc1c(C(C)OC)cc(C(C)(C)C)cc1C(C)OC
InChIInChI=1S/C24H38O6/c1-11-24(7,8)22(26)29-14-20(25)30-21-18(15(2)27-9)12-17(23(4,5)6)13-19(21)16(3)28-10/h12-13,15-16H,11,14H2,1-10H3
InChIKeyVZERNKGQGMWPNJ-UHFFFAOYSA-N
MW422.56 g/mol
LogP5.28
Rot. Bonds9

About [2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate

[2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate (PubChem CID 118042301) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is [2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate
PubChem CID118042301
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name[2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)Oc1c(C(C)OC)cc(C(C)(C)C)cc1C(C)OC
InChIInChI=1S/C24H38O6/c1-11-24(7,8)22(26)29-14-20(25)30-21-18(15(2)27-9)12-17(23(4,5)6)13-19(21)16(3)28-10/h12-13,15-16H,11,14H2,1-10H3
InChIKeyVZERNKGQGMWPNJ-UHFFFAOYSA-N
XLogP5.28
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 129085463
(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
CID 90306744
(3-hydroxy-2-methoxypropyl) 2,2-dimethylbutanoate
CID 134215746
2-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,5-diiodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 158042636
[4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate
CID 613069
2-hydroxyprop-2-enyl 2,2-dimethylbutanoate
CID 87159504
(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethyl] 2,2-dimethylbutanoate
CID 90707424
[4-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2,2-dimethylbutanoyloxy)phenoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-methylbutanoyloxy)phenoxy]phenyl]-diphenylsulfanium
CID 158187730
(2-cyclopropyloxy-2-oxoethyl) 2,2-dimethylbutanoate
CID 118132262
2-(2-methoxybutoxy)ethyl 2,2-dimethylbutanoate
CID 177277329
2-[2,6-bis(ethoxymethyl)-4-propan-2-ylphenoxy]ethyl 2-(hydroxymethyl)-2-methylbutanoate;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate;(4-butan-2-ylphenyl) 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-2-methylpropanoate;2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]ethyl 2-methylbutanoate
CID 160880748
methoxymethyl 2,2-dimethylbutanoate
CID 18731138

Frequently Asked Questions

What is the IUPAC name of [2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate (CID 118042301) is [2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)Oc1c(C(C)OC)cc(C(C)(C)C)cc1C(C)OC.
What is the InChIKey of [2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The InChIKey is VZERNKGQGMWPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6/c1-11-24(7,8)22(26)29-14-20(25)30-21-18(15(2)27-9)12-17(23(4,5)6)13-19(21)16(3)28-10/h12-13,15-16H,11,14H2,1-10H3.
What are the key properties of [2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate?
[2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate has a molecular weight of 422.56 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 118042301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).