(2,4-ditert-butylphenyl) (E)-3-ethoxyprop-2-enoate

C19H28O3 — CID 84820548

IUPAC(2,4-ditert-butylphenyl) (E)-3-ethoxyprop-2-enoate
SMILESCCO/C=C/C(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C19H28O3/c1-8-21-12-11-17(20)22-16-10-9-14(18(2,3)4)13-15(16)19(5,6)7/h9-13H,8H2,1-7H3/b12-11+
InChIKeyNPVDQOXUQHEAQE-VAWYXSNFSA-N
MW304.43 g/mol
LogP4.74
Rot. Bonds4

About (2,4-ditert-butylphenyl) (E)-3-ethoxyprop-2-enoate

(2,4-ditert-butylphenyl) (E)-3-ethoxyprop-2-enoate (PubChem CID 84820548) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (2,4-ditert-butylphenyl) (E)-3-ethoxyprop-2-enoate.

Molecular Properties

Compound Name(2,4-ditert-butylphenyl) (E)-3-ethoxyprop-2-enoate
PubChem CID84820548
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(2,4-ditert-butylphenyl) (E)-3-ethoxyprop-2-enoate
SMILESCCO/C=C/C(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C19H28O3/c1-8-21-12-11-17(20)22-16-10-9-14(18(2,3)4)13-15(16)19(5,6)7/h9-13H,8H2,1-7H3/b12-11+
InChIKeyNPVDQOXUQHEAQE-VAWYXSNFSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6240142
(2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 14832985
(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate
CID 15501021
[2-tert-butyl-4-(2-methylbutan-2-yl)phenyl] methyl carbonate
CID 138660138
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
[2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate
CID 139838812
(2,4-ditert-butylphenyl) ethanesulfonate
CID 86639499
(2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate
CID 4940161
(2,4-ditert-butylphenoxy)methyl hydrogen carbonate
CID 145055436
(2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate
CID 177108131
N'-[2-(2,4-ditert-butylphenoxy)acetyl]hexanehydrazide
CID 17356816
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995

Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butylphenyl) (E)-3-ethoxyprop-2-enoate?
The IUPAC name of (2,4-ditert-butylphenyl) (E)-3-ethoxyprop-2-enoate (CID 84820548) is (2,4-ditert-butylphenyl) (E)-3-ethoxyprop-2-enoate.
What is the SMILES notation for (2,4-ditert-butylphenyl) (E)-3-ethoxyprop-2-enoate?
The canonical SMILES for (2,4-ditert-butylphenyl) (E)-3-ethoxyprop-2-enoate is CCO/C=C/C(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of (2,4-ditert-butylphenyl) (E)-3-ethoxyprop-2-enoate?
The InChIKey is NPVDQOXUQHEAQE-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H28O3/c1-8-21-12-11-17(20)22-16-10-9-14(18(2,3)4)13-15(16)19(5,6)7/h9-13H,8H2,1-7H3/b12-11+.
What are the key properties of (2,4-ditert-butylphenyl) (E)-3-ethoxyprop-2-enoate?
(2,4-ditert-butylphenyl) (E)-3-ethoxyprop-2-enoate has a molecular weight of 304.43 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butylphenyl) (E)-3-ethoxyprop-2-enoate is sourced from PubChem (CID 84820548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).