diethyl (2E,4E)-4-tert-butyl-5-methylocta-2,4-dienedioate

C17H28O4 — CID 164679471

IUPACdiethyl (2E,4E)-4-tert-butyl-5-methylocta-2,4-dienedioate
SMILESCCOC(=O)/C=C/C(=C(/C)CCC(=O)OCC)C(C)(C)C
InChIInChI=1S/C17H28O4/c1-7-20-15(18)11-9-13(3)14(17(4,5)6)10-12-16(19)21-8-2/h10,12H,7-9,11H2,1-6H3/b12-10+,14-13+
InChIKeyMADHTQLGGSQEJM-HBKPYOMSSA-N
MW296.41 g/mol
LogP3.81
Rot. Bonds7

About diethyl (2E,4E)-4-tert-butyl-5-methylocta-2,4-dienedioate

diethyl (2E,4E)-4-tert-butyl-5-methylocta-2,4-dienedioate (PubChem CID 164679471) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is diethyl (2E,4E)-4-tert-butyl-5-methylocta-2,4-dienedioate.

Molecular Properties

Compound Namediethyl (2E,4E)-4-tert-butyl-5-methylocta-2,4-dienedioate
PubChem CID164679471
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namediethyl (2E,4E)-4-tert-butyl-5-methylocta-2,4-dienedioate
SMILESCCOC(=O)/C=C/C(=C(/C)CCC(=O)OCC)C(C)(C)C
InChIInChI=1S/C17H28O4/c1-7-20-15(18)11-9-13(3)14(17(4,5)6)10-12-16(19)21-8-2/h10,12H,7-9,11H2,1-6H3/b12-10+,14-13+
InChIKeyMADHTQLGGSQEJM-HBKPYOMSSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

diethyl (2E,4E)-4-methyl-5-propan-2-ylocta-2,4-dienedioate
CID 164679470
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate
CID 139903578
4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 174825122
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
ethyl 5-amino-4-methylpent-4-enoate
CID 174433191
ethyl 4-amino-4-methylpent-2-enoate
CID 175544882
ethyl 4-oxohept-2-enoate
CID 71425644

Frequently Asked Questions

What is the IUPAC name of diethyl (2E,4E)-4-tert-butyl-5-methylocta-2,4-dienedioate?
The IUPAC name of diethyl (2E,4E)-4-tert-butyl-5-methylocta-2,4-dienedioate (CID 164679471) is diethyl (2E,4E)-4-tert-butyl-5-methylocta-2,4-dienedioate.
What is the SMILES notation for diethyl (2E,4E)-4-tert-butyl-5-methylocta-2,4-dienedioate?
The canonical SMILES for diethyl (2E,4E)-4-tert-butyl-5-methylocta-2,4-dienedioate is CCOC(=O)/C=C/C(=C(/C)CCC(=O)OCC)C(C)(C)C.
What is the InChIKey of diethyl (2E,4E)-4-tert-butyl-5-methylocta-2,4-dienedioate?
The InChIKey is MADHTQLGGSQEJM-HBKPYOMSSA-N. The full InChI is InChI=1S/C17H28O4/c1-7-20-15(18)11-9-13(3)14(17(4,5)6)10-12-16(19)21-8-2/h10,12H,7-9,11H2,1-6H3/b12-10+,14-13+.
What are the key properties of diethyl (2E,4E)-4-tert-butyl-5-methylocta-2,4-dienedioate?
diethyl (2E,4E)-4-tert-butyl-5-methylocta-2,4-dienedioate has a molecular weight of 296.41 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,4E)-4-tert-butyl-5-methylocta-2,4-dienedioate is sourced from PubChem (CID 164679471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).