[2,4-ditert-butyl-6-(1-ethoxy-6-oxohexan-2-yl)phenyl] benzoate

C29H40O4 — CID 90014931

IUPAC[2,4-ditert-butyl-6-(1-ethoxy-6-oxohexan-2-yl)phenyl] benzoate
SMILESCCOCC(CCCC=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OC(=O)c1ccccc1
InChIInChI=1S/C29H40O4/c1-8-32-20-22(16-12-13-17-30)24-18-23(28(2,3)4)19-25(29(5,6)7)26(24)33-27(31)21-14-10-9-11-15-21/h9-11,14-15,17-19,22H,8,12-13,16,20H2,1-7H3
InChIKeyISOMOYIJZSRZRW-UHFFFAOYSA-N
MW452.64 g/mol
LogP6.99
Rot. Bonds10

About [2,4-ditert-butyl-6-(1-ethoxy-6-oxohexan-2-yl)phenyl] benzoate

[2,4-ditert-butyl-6-(1-ethoxy-6-oxohexan-2-yl)phenyl] benzoate (PubChem CID 90014931) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is [2,4-ditert-butyl-6-(1-ethoxy-6-oxohexan-2-yl)phenyl] benzoate.

Molecular Properties

Compound Name[2,4-ditert-butyl-6-(1-ethoxy-6-oxohexan-2-yl)phenyl] benzoate
PubChem CID90014931
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name[2,4-ditert-butyl-6-(1-ethoxy-6-oxohexan-2-yl)phenyl] benzoate
SMILESCCOCC(CCCC=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OC(=O)c1ccccc1
InChIInChI=1S/C29H40O4/c1-8-32-20-22(16-12-13-17-30)24-18-23(28(2,3)4)19-25(29(5,6)7)26(24)33-27(31)21-14-10-9-11-15-21/h9-11,14-15,17-19,22H,8,12-13,16,20H2,1-7H3
InChIKeyISOMOYIJZSRZRW-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4-ditert-butyl-6-(1-ethoxy-6-oxohexan-2-yl)phenyl] benzoate?
The IUPAC name of [2,4-ditert-butyl-6-(1-ethoxy-6-oxohexan-2-yl)phenyl] benzoate (CID 90014931) is [2,4-ditert-butyl-6-(1-ethoxy-6-oxohexan-2-yl)phenyl] benzoate.
What is the SMILES notation for [2,4-ditert-butyl-6-(1-ethoxy-6-oxohexan-2-yl)phenyl] benzoate?
The canonical SMILES for [2,4-ditert-butyl-6-(1-ethoxy-6-oxohexan-2-yl)phenyl] benzoate is CCOCC(CCCC=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OC(=O)c1ccccc1.
What is the InChIKey of [2,4-ditert-butyl-6-(1-ethoxy-6-oxohexan-2-yl)phenyl] benzoate?
The InChIKey is ISOMOYIJZSRZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4/c1-8-32-20-22(16-12-13-17-30)24-18-23(28(2,3)4)19-25(29(5,6)7)26(24)33-27(31)21-14-10-9-11-15-21/h9-11,14-15,17-19,22H,8,12-13,16,20H2,1-7H3.
What are the key properties of [2,4-ditert-butyl-6-(1-ethoxy-6-oxohexan-2-yl)phenyl] benzoate?
[2,4-ditert-butyl-6-(1-ethoxy-6-oxohexan-2-yl)phenyl] benzoate has a molecular weight of 452.64 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-ditert-butyl-6-(1-ethoxy-6-oxohexan-2-yl)phenyl] benzoate is sourced from PubChem (CID 90014931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).