2-methoxyethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate

C22H32O5 — CID 3090895

IUPAC2-methoxyethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate
SMILESCOCCOC(=O)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)=O
InChIInChI=1S/C22H32O5/c1-14(23)16(20(25)27-10-9-26-8)11-15-12-17(21(2,3)4)19(24)18(13-15)22(5,6)7/h11-13,24H,9-10H2,1-8H3
InChIKeyKUIZCHHFCHUXFV-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.15
Rot. Bonds6

About 2-methoxyethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate

2-methoxyethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate (PubChem CID 3090895) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate
PubChem CID3090895
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name2-methoxyethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate
SMILESCOCCOC(=O)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)=O
InChIInChI=1S/C22H32O5/c1-14(23)16(20(25)27-10-9-26-8)11-15-12-17(21(2,3)4)19(24)18(13-15)22(5,6)7/h11-13,24H,9-10H2,1-8H3
InChIKeyKUIZCHHFCHUXFV-UHFFFAOYSA-N
XLogP4.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid
CID 173368528
2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate
CID 21235502
pentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate
CID 69098741
methyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoate
CID 6448191
2-butan-2-yloxycarbonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 173093646
2,6-ditert-butyl-4-(2,2-diaminoethenyl)phenol
CID 88941839
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 24843641
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 129256624
(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylpentan-2-one
CID 10024553
2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87082508
(Z)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 92968609
ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate
CID 10083633

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate?
The IUPAC name of 2-methoxyethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate (CID 3090895) is 2-methoxyethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate is COCCOC(=O)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)=O.
What is the InChIKey of 2-methoxyethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate?
The InChIKey is KUIZCHHFCHUXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-14(23)16(20(25)27-10-9-26-8)11-15-12-17(21(2,3)4)19(24)18(13-15)22(5,6)7/h11-13,24H,9-10H2,1-8H3.
What are the key properties of 2-methoxyethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate?
2-methoxyethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate has a molecular weight of 376.49 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 3090895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).