(2Z,4E)-3-tert-butyl-6-methoxy-6-oxohexa-2,4-dienoic acid

C11H16O4 — CID 154412923

IUPAC(2Z,4E)-3-tert-butyl-6-methoxy-6-oxohexa-2,4-dienoic acid
SMILESCOC(=O)/C=C/C(=C/C(=O)O)C(C)(C)C
InChIInChI=1S/C11H16O4/c1-11(2,3)8(7-9(12)13)5-6-10(14)15-4/h5-7H,1-4H3,(H,12,13)/b6-5+,8-7-
InChIKeyZQPXGOWBRSUELP-MDAAKZFYSA-N
MW212.25 g/mol
LogP1.77
Rot. Bonds3

About (2Z,4E)-3-tert-butyl-6-methoxy-6-oxohexa-2,4-dienoic acid

(2Z,4E)-3-tert-butyl-6-methoxy-6-oxohexa-2,4-dienoic acid (PubChem CID 154412923) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is (2Z,4E)-3-tert-butyl-6-methoxy-6-oxohexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-3-tert-butyl-6-methoxy-6-oxohexa-2,4-dienoic acid
PubChem CID154412923
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name(2Z,4E)-3-tert-butyl-6-methoxy-6-oxohexa-2,4-dienoic acid
SMILESCOC(=O)/C=C/C(=C/C(=O)O)C(C)(C)C
InChIInChI=1S/C11H16O4/c1-11(2,3)8(7-9(12)13)5-6-10(14)15-4/h5-7H,1-4H3,(H,12,13)/b6-5+,8-7-
InChIKeyZQPXGOWBRSUELP-MDAAKZFYSA-N
XLogP1.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-3-tert-butylhexa-2,4-dienedioic acid
CID 25188581
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
CID 160615105
CID 160615105
ethene;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 87864745
methyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate
CID 54675983
4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate
CID 90935029
4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate
CID 89022294
12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid
CID 162916970
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate
CID 150478604

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-tert-butyl-6-methoxy-6-oxohexa-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-3-tert-butyl-6-methoxy-6-oxohexa-2,4-dienoic acid (CID 154412923) is (2Z,4E)-3-tert-butyl-6-methoxy-6-oxohexa-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-3-tert-butyl-6-methoxy-6-oxohexa-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-3-tert-butyl-6-methoxy-6-oxohexa-2,4-dienoic acid is COC(=O)/C=C/C(=C/C(=O)O)C(C)(C)C.
What is the InChIKey of (2Z,4E)-3-tert-butyl-6-methoxy-6-oxohexa-2,4-dienoic acid?
The InChIKey is ZQPXGOWBRSUELP-MDAAKZFYSA-N. The full InChI is InChI=1S/C11H16O4/c1-11(2,3)8(7-9(12)13)5-6-10(14)15-4/h5-7H,1-4H3,(H,12,13)/b6-5+,8-7-.
What are the key properties of (2Z,4E)-3-tert-butyl-6-methoxy-6-oxohexa-2,4-dienoic acid?
(2Z,4E)-3-tert-butyl-6-methoxy-6-oxohexa-2,4-dienoic acid has a molecular weight of 212.25 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-tert-butyl-6-methoxy-6-oxohexa-2,4-dienoic acid is sourced from PubChem (CID 154412923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).