diethyl (2E,4E)-4-methyl-5-propan-2-ylocta-2,4-dienedioate

C16H26O4 — CID 164679470

IUPACdiethyl (2E,4E)-4-methyl-5-propan-2-ylocta-2,4-dienedioate
SMILESCCOC(=O)/C=C/C(C)=C(\CCC(=O)OCC)C(C)C
InChIInChI=1S/C16H26O4/c1-6-19-15(17)10-8-13(5)14(12(3)4)9-11-16(18)20-7-2/h8,10,12H,6-7,9,11H2,1-5H3/b10-8+,14-13+
InChIKeyQEZRIJUTSONFFN-UBLABLSGSA-N
MW282.38 g/mol
LogP3.42
Rot. Bonds8

About diethyl (2E,4E)-4-methyl-5-propan-2-ylocta-2,4-dienedioate

diethyl (2E,4E)-4-methyl-5-propan-2-ylocta-2,4-dienedioate (PubChem CID 164679470) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is diethyl (2E,4E)-4-methyl-5-propan-2-ylocta-2,4-dienedioate.

Molecular Properties

Compound Namediethyl (2E,4E)-4-methyl-5-propan-2-ylocta-2,4-dienedioate
PubChem CID164679470
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namediethyl (2E,4E)-4-methyl-5-propan-2-ylocta-2,4-dienedioate
SMILESCCOC(=O)/C=C/C(C)=C(\CCC(=O)OCC)C(C)C
InChIInChI=1S/C16H26O4/c1-6-19-15(17)10-8-13(5)14(12(3)4)9-11-16(18)20-7-2/h8,10,12H,6-7,9,11H2,1-5H3/b10-8+,14-13+
InChIKeyQEZRIJUTSONFFN-UBLABLSGSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.42
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-tert-butyl-5-methylocta-2,4-dienedioate
CID 164679471
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
2-bromopropane;diethyl but-2-enedioate
CID 158645585
1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 46179455
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
cadmium;(Z)-4-ethoxy-4-oxobut-2-enoate
CID 175407856
bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate
CID 139903578
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate
CID 162441217
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920

Frequently Asked Questions

What is the IUPAC name of diethyl (2E,4E)-4-methyl-5-propan-2-ylocta-2,4-dienedioate?
The IUPAC name of diethyl (2E,4E)-4-methyl-5-propan-2-ylocta-2,4-dienedioate (CID 164679470) is diethyl (2E,4E)-4-methyl-5-propan-2-ylocta-2,4-dienedioate.
What is the SMILES notation for diethyl (2E,4E)-4-methyl-5-propan-2-ylocta-2,4-dienedioate?
The canonical SMILES for diethyl (2E,4E)-4-methyl-5-propan-2-ylocta-2,4-dienedioate is CCOC(=O)/C=C/C(C)=C(\CCC(=O)OCC)C(C)C.
What is the InChIKey of diethyl (2E,4E)-4-methyl-5-propan-2-ylocta-2,4-dienedioate?
The InChIKey is QEZRIJUTSONFFN-UBLABLSGSA-N. The full InChI is InChI=1S/C16H26O4/c1-6-19-15(17)10-8-13(5)14(12(3)4)9-11-16(18)20-7-2/h8,10,12H,6-7,9,11H2,1-5H3/b10-8+,14-13+.
What are the key properties of diethyl (2E,4E)-4-methyl-5-propan-2-ylocta-2,4-dienedioate?
diethyl (2E,4E)-4-methyl-5-propan-2-ylocta-2,4-dienedioate has a molecular weight of 282.38 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,4E)-4-methyl-5-propan-2-ylocta-2,4-dienedioate is sourced from PubChem (CID 164679470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).