2-[2-tert-butyl-6-[1-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)ethyl]-4-ethylphenyl]prop-2-enoic acid

C29H40O3 — CID 91477113

IUPAC2-[2-tert-butyl-6-[1-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)ethyl]-4-ethylphenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1c(C(C)c2cc(CC)cc(C(C)(C)C)c2O)cc(CC)cc1C(C)(C)C
InChIInChI=1S/C29H40O3/c1-11-19-13-21(25(18(4)27(31)32)23(15-19)28(5,6)7)17(3)22-14-20(12-2)16-24(26(22)30)29(8,9)10/h13-17,30H,4,11-12H2,1-3,5-10H3,(H,31,32)
InChIKeySJYGJAYUCXIYTL-UHFFFAOYSA-N
MW436.64 g/mol
LogP7.36
Rot. Bonds6

About 2-[2-tert-butyl-6-[1-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)ethyl]-4-ethylphenyl]prop-2-enoic acid

2-[2-tert-butyl-6-[1-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)ethyl]-4-ethylphenyl]prop-2-enoic acid (PubChem CID 91477113) has the molecular formula C29H40O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-[1-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)ethyl]-4-ethylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[2-tert-butyl-6-[1-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)ethyl]-4-ethylphenyl]prop-2-enoic acid
PubChem CID91477113
Molecular FormulaC29H40O3
Molecular Weight436.64 g/mol
Exact Mass436.30
IUPAC Name2-[2-tert-butyl-6-[1-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)ethyl]-4-ethylphenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1c(C(C)c2cc(CC)cc(C(C)(C)C)c2O)cc(CC)cc1C(C)(C)C
InChIInChI=1S/C29H40O3/c1-11-19-13-21(25(18(4)27(31)32)23(15-19)28(5,6)7)17(3)22-14-20(12-2)16-24(26(22)30)29(8,9)10/h13-17,30H,4,11-12H2,1-3,5-10H3,(H,31,32)
InChIKeySJYGJAYUCXIYTL-UHFFFAOYSA-N
XLogP7.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenol;tetrakis(2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoic acid);methane
CID 160550181
methyl 2-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate
CID 117420063
2-tert-butyl-4-ethyl-6-sulfanylphenol
CID 15789894
2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(4-propan-2-ylphenyl)methyl]-4-ethylphenol
CID 101304331
[3-[1-(5-benzoyloxy-3-tert-butyl-2-hydroxyphenyl)ethyl]-5-tert-butyl-4-hydroxyphenyl] benzoate
CID 23044353
4-ethyl-2-[1-(5-ethyl-2-hydroxy-3-prop-1-en-2-ylphenyl)ethyl]-6-prop-1-en-2-ylphenol
CID 89341345
2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(3,4-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylphenol
CID 58803769
[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate
CID 21290800
2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid
CID 118862134
1-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117489786
4-(2-aminoethyl)-2-[1-[5-(2-aminoethyl)-3-tert-butyl-2-hydroxyphenyl]butyl]-6-tert-butylphenol
CID 139990799
[2-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]-4,6-bis(2,2-dimethylpropyl)phenyl] prop-2-enoate
CID 142655058

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-6-[1-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)ethyl]-4-ethylphenyl]prop-2-enoic acid?
The IUPAC name of 2-[2-tert-butyl-6-[1-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)ethyl]-4-ethylphenyl]prop-2-enoic acid (CID 91477113) is 2-[2-tert-butyl-6-[1-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)ethyl]-4-ethylphenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[2-tert-butyl-6-[1-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)ethyl]-4-ethylphenyl]prop-2-enoic acid?
The canonical SMILES for 2-[2-tert-butyl-6-[1-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)ethyl]-4-ethylphenyl]prop-2-enoic acid is C=C(C(=O)O)c1c(C(C)c2cc(CC)cc(C(C)(C)C)c2O)cc(CC)cc1C(C)(C)C.
What is the InChIKey of 2-[2-tert-butyl-6-[1-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)ethyl]-4-ethylphenyl]prop-2-enoic acid?
The InChIKey is SJYGJAYUCXIYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O3/c1-11-19-13-21(25(18(4)27(31)32)23(15-19)28(5,6)7)17(3)22-14-20(12-2)16-24(26(22)30)29(8,9)10/h13-17,30H,4,11-12H2,1-3,5-10H3,(H,31,32).
What are the key properties of 2-[2-tert-butyl-6-[1-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)ethyl]-4-ethylphenyl]prop-2-enoic acid?
2-[2-tert-butyl-6-[1-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)ethyl]-4-ethylphenyl]prop-2-enoic acid has a molecular weight of 436.64 g/mol, XLogP of 7.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-6-[1-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)ethyl]-4-ethylphenyl]prop-2-enoic acid is sourced from PubChem (CID 91477113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).