(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid

C19H26O4 — CID 173368528

IUPAC(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid
SMILESCC(=O)/C(=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C19H26O4/c1-11(20)13(17(22)23)8-12-9-14(18(2,3)4)16(21)15(10-12)19(5,6)7/h8-10,21H,1-7H3,(H,22,23)/b13-8-
InChIKeyLXADHXDDRZCDBZ-JYRVWZFOSA-N
MW318.41 g/mol
LogP4.04
Rot. Bonds3

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

(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid (PubChem CID 173368528) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid.

Molecular Properties

Compound Name(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid
PubChem CID173368528
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid
SMILESCC(=O)/C(=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C19H26O4/c1-11(20)13(17(22)23)8-12-9-14(18(2,3)4)16(21)15(10-12)19(5,6)7/h8-10,21H,1-7H3,(H,22,23)/b13-8-
InChIKeyLXADHXDDRZCDBZ-JYRVWZFOSA-N
XLogP4.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-methoxyethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate
CID 3090895
2-butan-2-yloxycarbonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 173093646
(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoic acid
CID 6448189
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
(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
3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentane-2,4-dione
CID 22362271
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
2,6-ditert-butyl-4-[(Z)-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 135909999
(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione
CID 173345608

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid?
The IUPAC name of (2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid (CID 173368528) is (2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid.
What is the SMILES notation for (2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid?
The canonical SMILES for (2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid is CC(=O)/C(=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of (2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid?
The InChIKey is LXADHXDDRZCDBZ-JYRVWZFOSA-N. The full InChI is InChI=1S/C19H26O4/c1-11(20)13(17(22)23)8-12-9-14(18(2,3)4)16(21)15(10-12)19(5,6)7/h8-10,21H,1-7H3,(H,22,23)/b13-8-.
What are the key properties of (2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid?
(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid has a molecular weight of 318.41 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid is sourced from PubChem (CID 173368528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).