tert-butyl (2E,4E)-6-hydroxy-2,4-dimethylhexa-2,4-dienoate

C12H20O3 — CID 54752703

IUPACtert-butyl (2E,4E)-6-hydroxy-2,4-dimethylhexa-2,4-dienoate
SMILESCC(=C\CO)/C=C(\C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O3/c1-9(6-7-13)8-10(2)11(14)15-12(3,4)5/h6,8,13H,7H2,1-5H3/b9-6+,10-8+
InChIKeyVXOILCWWNHINTG-OAMUUVBCSA-N
MW212.29 g/mol
LogP2.21
Rot. Bonds3

About tert-butyl (2E,4E)-6-hydroxy-2,4-dimethylhexa-2,4-dienoate

tert-butyl (2E,4E)-6-hydroxy-2,4-dimethylhexa-2,4-dienoate (PubChem CID 54752703) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl (2E,4E)-6-hydroxy-2,4-dimethylhexa-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,4E)-6-hydroxy-2,4-dimethylhexa-2,4-dienoate
PubChem CID54752703
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nametert-butyl (2E,4E)-6-hydroxy-2,4-dimethylhexa-2,4-dienoate
SMILESCC(=C\CO)/C=C(\C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O3/c1-9(6-7-13)8-10(2)11(14)15-12(3,4)5/h6,8,13H,7H2,1-5H3/b9-6+,10-8+
InChIKeyVXOILCWWNHINTG-OAMUUVBCSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.21
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

ditert-butyl (E)-2-methylbut-2-enedioate
CID 12721570
ethyl 6-hydroxy-2,4-dimethylhexa-2,4-dienoate
CID 73228770
tert-butyl 2-methyl-4-methylsulfanylbut-2-enoate
CID 123693427
tert-butyl (E)-4-cyclohexyl-2-methylbut-2-enoate
CID 11053722
7-O-tert-butyl 1-O-ethyl (2E,4E)-2,4,6-trimethylhepta-2,4-dienedioate
CID 102565669
tert-butyl 5-ethyl-2-methylnon-2-enoate
CID 57281876
tert-butyl (2E,4E)-2,4-dimethyl-6-(1-phenyltetrazol-5-yl)sulfonylhexa-2,4-dienoate
CID 54752705
tert-butyl (E)-2-methyl-4-phenylbut-2-enoate
CID 10857330
methyl (E)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 14539281
tert-butyl 2-bromobut-2-enoate
CID 86092926
ditert-butyl oxalate;hydrazine
CID 88669499
1-O-tert-butyl 2-O-chloro oxalate
CID 54089590

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,4E)-6-hydroxy-2,4-dimethylhexa-2,4-dienoate?
The IUPAC name of tert-butyl (2E,4E)-6-hydroxy-2,4-dimethylhexa-2,4-dienoate (CID 54752703) is tert-butyl (2E,4E)-6-hydroxy-2,4-dimethylhexa-2,4-dienoate.
What is the SMILES notation for tert-butyl (2E,4E)-6-hydroxy-2,4-dimethylhexa-2,4-dienoate?
The canonical SMILES for tert-butyl (2E,4E)-6-hydroxy-2,4-dimethylhexa-2,4-dienoate is CC(=C\CO)/C=C(\C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E,4E)-6-hydroxy-2,4-dimethylhexa-2,4-dienoate?
The InChIKey is VXOILCWWNHINTG-OAMUUVBCSA-N. The full InChI is InChI=1S/C12H20O3/c1-9(6-7-13)8-10(2)11(14)15-12(3,4)5/h6,8,13H,7H2,1-5H3/b9-6+,10-8+.
What are the key properties of tert-butyl (2E,4E)-6-hydroxy-2,4-dimethylhexa-2,4-dienoate?
tert-butyl (2E,4E)-6-hydroxy-2,4-dimethylhexa-2,4-dienoate has a molecular weight of 212.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,4E)-6-hydroxy-2,4-dimethylhexa-2,4-dienoate is sourced from PubChem (CID 54752703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).