(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid

C17H24O3 — CID 689095

IUPAC(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
SMILESCC(C)(C)c1cc(/C=C/C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H24O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h7-10,20H,1-6H3,(H,18,19)/b8-7+
InChIKeyCTYWXRDQWMRIIM-BQYQJAHWSA-N
MW276.38 g/mol
LogP4.09
Rot. Bonds2

About (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid (PubChem CID 689095) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
PubChem CID689095
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
SMILESCC(C)(C)c1cc(/C=C/C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H24O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h7-10,20H,1-6H3,(H,18,19)/b8-7+
InChIKeyCTYWXRDQWMRIIM-BQYQJAHWSA-N
XLogP4.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.09
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

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 139466693
(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione
CID 173345608
1-(azepan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one
CID 57113066
(E)-N-benzhydryl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 24843635
3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
CID 159175185
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylprop-2-enoic acid
CID 14796232
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one
CID 11417320
4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid
CID 54301895
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 24843641
3-(2,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 74015197
2-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 18962917
2-tert-butyl-4-[(E)-2-(3-tert-butyl-4-hydroxy-5-methylphenyl)ethenyl]-6-methylphenol
CID 22321426

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid (CID 689095) is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid is CC(C)(C)c1cc(/C=C/C(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is CTYWXRDQWMRIIM-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H24O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h7-10,20H,1-6H3,(H,18,19)/b8-7+.
What are the key properties of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid?
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 276.38 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 689095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).