2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate

C26H39NO3 — CID 54208122

IUPAC2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)C(C#N)=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H39NO3/c1-9-11-12-18(10-2)17-30-24(29)20(16-27)13-19-14-21(25(3,4)5)23(28)22(15-19)26(6,7)8/h13-15,18,28H,9-12,17H2,1-8H3
InChIKeyPTZKAYJNAHBSFL-UHFFFAOYSA-N
MW413.60 g/mol
LogP6.65
Rot. Bonds8

About 2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate

2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate (PubChem CID 54208122) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is 2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate
PubChem CID54208122
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC Name2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)C(C#N)=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H39NO3/c1-9-11-12-18(10-2)17-30-24(29)20(16-27)13-19-14-21(25(3,4)5)23(28)22(15-19)26(6,7)8/h13-15,18,28H,9-12,17H2,1-8H3
InChIKeyPTZKAYJNAHBSFL-UHFFFAOYSA-N
XLogP6.65
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 3068706
(Z)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 92968609
2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 11486113
2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate
CID 142849721
bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10163591
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide
CID 135419190
2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 154026730
bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate
CID 69099655
2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate
CID 132515964
N-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2-ethylhexoxy)propanamide
CID 21446651
2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate
CID 153378262
2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate
CID 87115566

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of 2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate (CID 54208122) is 2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for 2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate is CCCCC(CC)COC(=O)C(C#N)=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate?
The InChIKey is PTZKAYJNAHBSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO3/c1-9-11-12-18(10-2)17-30-24(29)20(16-27)13-19-14-21(25(3,4)5)23(28)22(15-19)26(6,7)8/h13-15,18,28H,9-12,17H2,1-8H3.
What are the key properties of 2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate?
2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate has a molecular weight of 413.60 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 54208122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).