ethyl 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanoate

C26H44O4 — CID 3015607

IUPACethyl 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanoate
SMILESCCCCCCCCCCCCC(Oc1ccc(O)c(C(C)(C)C)c1)C(=O)OCC
InChIInChI=1S/C26H44O4/c1-6-8-9-10-11-12-13-14-15-16-17-24(25(28)29-7-2)30-21-18-19-23(27)22(20-21)26(3,4)5/h18-20,24,27H,6-17H2,1-5H3
InChIKeyUSQBFMHVASTQGU-UHFFFAOYSA-N
MW420.63 g/mol
LogP7.31
Rot. Bonds15

About ethyl 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanoate

ethyl 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanoate (PubChem CID 3015607) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is ethyl 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanoate.

Molecular Properties

Compound Nameethyl 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanoate
PubChem CID3015607
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Nameethyl 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanoate
SMILESCCCCCCCCCCCCC(Oc1ccc(O)c(C(C)(C)C)c1)C(=O)OCC
InChIInChI=1S/C26H44O4/c1-6-8-9-10-11-12-13-14-15-16-17-24(25(28)29-7-2)30-21-18-19-23(27)22(20-21)26(3,4)5/h18-20,24,27H,6-17H2,1-5H3
InChIKeyUSQBFMHVASTQGU-UHFFFAOYSA-N
XLogP7.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanoate?
The IUPAC name of ethyl 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanoate (CID 3015607) is ethyl 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanoate.
What is the SMILES notation for ethyl 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanoate?
The canonical SMILES for ethyl 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanoate is CCCCCCCCCCCCC(Oc1ccc(O)c(C(C)(C)C)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanoate?
The InChIKey is USQBFMHVASTQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O4/c1-6-8-9-10-11-12-13-14-15-16-17-24(25(28)29-7-2)30-21-18-19-23(27)22(20-21)26(3,4)5/h18-20,24,27H,6-17H2,1-5H3.
What are the key properties of ethyl 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanoate?
ethyl 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanoate has a molecular weight of 420.63 g/mol, XLogP of 7.31, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanoate is sourced from PubChem (CID 3015607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).