[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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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).