[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]oxyphenyl] 2-methylbutanoate

C29H40O5 — CID 22976480

IUPAC[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]oxyphenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc(OC(=O)COc2ccc(C(C)(C)CC)cc2C(C)(C)CC)cc1
InChIInChI=1S/C29H40O5/c1-9-20(4)27(31)34-23-15-13-22(14-16-23)33-26(30)19-32-25-17-12-21(28(5,6)10-2)18-24(25)29(7,8)11-3/h12-18,20H,9-11,19H2,1-8H3
InChIKeyYKQBOEIKTIGERK-UHFFFAOYSA-N
MW468.63 g/mol
LogP7.00
Rot. Bonds11

About [4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]oxyphenyl] 2-methylbutanoate

[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]oxyphenyl] 2-methylbutanoate (PubChem CID 22976480) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is [4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]oxyphenyl] 2-methylbutanoate.

Molecular Properties

Compound Name[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]oxyphenyl] 2-methylbutanoate
PubChem CID22976480
Molecular FormulaC29H40O5
Molecular Weight468.63 g/mol
Exact Mass468.29
IUPAC Name[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]oxyphenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc(OC(=O)COc2ccc(C(C)(C)CC)cc2C(C)(C)CC)cc1
InChIInChI=1S/C29H40O5/c1-9-20(4)27(31)34-23-15-13-22(14-16-23)33-26(30)19-32-25-17-12-21(28(5,6)10-2)18-24(25)29(7,8)11-3/h12-18,20H,9-11,19H2,1-8H3
InChIKeyYKQBOEIKTIGERK-UHFFFAOYSA-N
XLogP7.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methylbutan-2-yl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010707
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-ol
CID 163614465
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(2-methylphenyl)acetamide
CID 3587302
(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
CID 7297103
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
[2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate
CID 57060342
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride
CID 56606464
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
[2-tert-butyl-4-(2-methylbutan-2-yl)phenyl] methyl carbonate
CID 138660138
[2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate
CID 20611974
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]oxyphenyl] 2-methylbutanoate?
The IUPAC name of [4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]oxyphenyl] 2-methylbutanoate (CID 22976480) is [4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]oxyphenyl] 2-methylbutanoate.
What is the SMILES notation for [4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]oxyphenyl] 2-methylbutanoate?
The canonical SMILES for [4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]oxyphenyl] 2-methylbutanoate is CCC(C)C(=O)Oc1ccc(OC(=O)COc2ccc(C(C)(C)CC)cc2C(C)(C)CC)cc1.
What is the InChIKey of [4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]oxyphenyl] 2-methylbutanoate?
The InChIKey is YKQBOEIKTIGERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O5/c1-9-20(4)27(31)34-23-15-13-22(14-16-23)33-26(30)19-32-25-17-12-21(28(5,6)10-2)18-24(25)29(7,8)11-3/h12-18,20H,9-11,19H2,1-8H3.
What are the key properties of [4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]oxyphenyl] 2-methylbutanoate?
[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]oxyphenyl] 2-methylbutanoate has a molecular weight of 468.63 g/mol, XLogP of 7.00, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]oxyphenyl] 2-methylbutanoate is sourced from PubChem (CID 22976480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).