(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoic acid

C19H28O4 — CID 6448189

IUPAC(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoic acid
SMILESCC(C)(C)c1cc(/C=C(\CCO)C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H28O4/c1-18(2,3)14-10-12(9-13(7-8-20)17(22)23)11-15(16(14)21)19(4,5)6/h9-11,20-21H,7-8H2,1-6H3,(H,22,23)/b13-9+
InChIKeyRVAONIDBRIBHMK-UKTHLTGXSA-N
MW320.43 g/mol
LogP3.84
Rot. Bonds4

About (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoic acid

(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoic acid (PubChem CID 6448189) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoic acid
PubChem CID6448189
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoic acid
SMILESCC(C)(C)c1cc(/C=C(\CCO)C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H28O4/c1-18(2,3)14-10-12(9-13(7-8-20)17(22)23)11-15(16(14)21)19(4,5)6/h9-11,20-21H,7-8H2,1-6H3,(H,22,23)/b13-9+
InChIKeyRVAONIDBRIBHMK-UKTHLTGXSA-N
XLogP3.84
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoate
CID 6448191
(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid
CID 173368528
2,6-ditert-butyl-4-(2,2-diaminoethenyl)phenol
CID 88941839
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095
(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylheptan-2-one
CID 11743861
2-butan-2-yloxycarbonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 173093646
(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylpentan-2-one
CID 10024553
1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one
CID 153384885
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid
CID 174910765
(Z)-2-benzamido-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 5369834
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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoic acid?
The IUPAC name of (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoic acid (CID 6448189) is (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoic acid.
What is the SMILES notation for (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoic acid?
The canonical SMILES for (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoic acid is CC(C)(C)c1cc(/C=C(\CCO)C(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoic acid?
The InChIKey is RVAONIDBRIBHMK-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H28O4/c1-18(2,3)14-10-12(9-13(7-8-20)17(22)23)11-15(16(14)21)19(4,5)6/h9-11,20-21H,7-8H2,1-6H3,(H,22,23)/b13-9+.
What are the key properties of (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoic acid?
(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoic acid has a molecular weight of 320.43 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoic acid is sourced from PubChem (CID 6448189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).