ethyl 2-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]prop-2-enoate

C27H44O4 — CID 22769815

IUPACethyl 2-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]prop-2-enoate
SMILESC=C(Oc1cc(C(C)(C)CC(C)(C)C)c(O)c(C(C)(C)CC(C)(C)C)c1)C(=O)OCC
InChIInChI=1S/C27H44O4/c1-13-30-23(29)18(2)31-19-14-20(26(9,10)16-24(3,4)5)22(28)21(15-19)27(11,12)17-25(6,7)8/h14-15,28H,2,13,16-17H2,1,3-12H3
InChIKeyOWUWWPHGLURAEJ-UHFFFAOYSA-N
MW432.65 g/mol
LogP7.28
Rot. Bonds8

About ethyl 2-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]prop-2-enoate

ethyl 2-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]prop-2-enoate (PubChem CID 22769815) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is ethyl 2-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]prop-2-enoate
PubChem CID22769815
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Nameethyl 2-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]prop-2-enoate
SMILESC=C(Oc1cc(C(C)(C)CC(C)(C)C)c(O)c(C(C)(C)CC(C)(C)C)c1)C(=O)OCC
InChIInChI=1S/C27H44O4/c1-13-30-23(29)18(2)31-19-14-20(26(9,10)16-24(3,4)5)22(28)21(15-19)27(11,12)17-25(6,7)8/h14-15,28H,2,13,16-17H2,1,3-12H3
InChIKeyOWUWWPHGLURAEJ-UHFFFAOYSA-N
XLogP7.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate
CID 158750681
4-[1-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol
CID 22769774
2-[3-hydroxy-2,6-dimethyl-4-(2,4,4-trimethylpentan-2-yl)phenyl]acetamide
CID 88783927
(3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87998164
4-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenoxy]-4-oxobut-2-enoic acid
CID 173459983
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
CID 17065223
bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate
CID 71386574
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440
ethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate
CID 141186251
ethyl 2-(ethoxymethoxy)prop-2-enoate
CID 12870084

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]prop-2-enoate?
The IUPAC name of ethyl 2-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]prop-2-enoate (CID 22769815) is ethyl 2-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]prop-2-enoate.
What is the SMILES notation for ethyl 2-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]prop-2-enoate?
The canonical SMILES for ethyl 2-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]prop-2-enoate is C=C(Oc1cc(C(C)(C)CC(C)(C)C)c(O)c(C(C)(C)CC(C)(C)C)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]prop-2-enoate?
The InChIKey is OWUWWPHGLURAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4/c1-13-30-23(29)18(2)31-19-14-20(26(9,10)16-24(3,4)5)22(28)21(15-19)27(11,12)17-25(6,7)8/h14-15,28H,2,13,16-17H2,1,3-12H3.
What are the key properties of ethyl 2-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]prop-2-enoate?
ethyl 2-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]prop-2-enoate has a molecular weight of 432.65 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]prop-2-enoate is sourced from PubChem (CID 22769815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).