[4-tert-butyl-2-(2-ethylhexanoyloxymethyl)phenyl]methyl 2-ethylhexanoate

C28H46O4 — CID 122421032

IUPAC[4-tert-butyl-2-(2-ethylhexanoyloxymethyl)phenyl]methyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCc1ccc(C(C)(C)C)cc1COC(=O)C(CC)CCCC
InChIInChI=1S/C28H46O4/c1-8-12-14-21(10-3)26(29)31-19-23-16-17-25(28(5,6)7)18-24(23)20-32-27(30)22(11-4)15-13-9-2/h16-18,21-22H,8-15,19-20H2,1-7H3
InChIKeyRSHOTJLTFQKLLD-UHFFFAOYSA-N
MW446.67 g/mol
LogP7.50
Rot. Bonds14

About [4-tert-butyl-2-(2-ethylhexanoyloxymethyl)phenyl]methyl 2-ethylhexanoate

[4-tert-butyl-2-(2-ethylhexanoyloxymethyl)phenyl]methyl 2-ethylhexanoate (PubChem CID 122421032) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is [4-tert-butyl-2-(2-ethylhexanoyloxymethyl)phenyl]methyl 2-ethylhexanoate.

Molecular Properties

Compound Name[4-tert-butyl-2-(2-ethylhexanoyloxymethyl)phenyl]methyl 2-ethylhexanoate
PubChem CID122421032
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name[4-tert-butyl-2-(2-ethylhexanoyloxymethyl)phenyl]methyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCc1ccc(C(C)(C)C)cc1COC(=O)C(CC)CCCC
InChIInChI=1S/C28H46O4/c1-8-12-14-21(10-3)26(29)31-19-23-16-17-25(28(5,6)7)18-24(23)20-32-27(30)22(11-4)15-13-9-2/h16-18,21-22H,8-15,19-20H2,1-7H3
InChIKeyRSHOTJLTFQKLLD-UHFFFAOYSA-N
XLogP7.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-(2-ethylhexanoyloxymethyl)phenyl]methyl 2-ethylhexanoate?
The IUPAC name of [4-tert-butyl-2-(2-ethylhexanoyloxymethyl)phenyl]methyl 2-ethylhexanoate (CID 122421032) is [4-tert-butyl-2-(2-ethylhexanoyloxymethyl)phenyl]methyl 2-ethylhexanoate.
What is the SMILES notation for [4-tert-butyl-2-(2-ethylhexanoyloxymethyl)phenyl]methyl 2-ethylhexanoate?
The canonical SMILES for [4-tert-butyl-2-(2-ethylhexanoyloxymethyl)phenyl]methyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCc1ccc(C(C)(C)C)cc1COC(=O)C(CC)CCCC.
What is the InChIKey of [4-tert-butyl-2-(2-ethylhexanoyloxymethyl)phenyl]methyl 2-ethylhexanoate?
The InChIKey is RSHOTJLTFQKLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-8-12-14-21(10-3)26(29)31-19-23-16-17-25(28(5,6)7)18-24(23)20-32-27(30)22(11-4)15-13-9-2/h16-18,21-22H,8-15,19-20H2,1-7H3.
What are the key properties of [4-tert-butyl-2-(2-ethylhexanoyloxymethyl)phenyl]methyl 2-ethylhexanoate?
[4-tert-butyl-2-(2-ethylhexanoyloxymethyl)phenyl]methyl 2-ethylhexanoate has a molecular weight of 446.67 g/mol, XLogP of 7.50, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-(2-ethylhexanoyloxymethyl)phenyl]methyl 2-ethylhexanoate is sourced from PubChem (CID 122421032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).