diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate

C14H20O4 — CID 14755504

IUPACdiethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
SMILESCCOC(=O)/C(C)=C/C=C/C=C(\C)C(=O)OCC
InChIInChI=1S/C14H20O4/c1-5-17-13(15)11(3)9-7-8-10-12(4)14(16)18-6-2/h7-10H,5-6H2,1-4H3/b8-7+,11-9+,12-10+
InChIKeyGHGJPSYFTKYWIA-BGSVYHRFSA-N
MW252.31 g/mol
LogP2.56
Rot. Bonds6

About diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate

diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate (PubChem CID 14755504) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate.

Molecular Properties

Compound Namediethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
PubChem CID14755504
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namediethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
SMILESCCOC(=O)/C(C)=C/C=C/C=C(\C)C(=O)OCC
InChIInChI=1S/C14H20O4/c1-5-17-13(15)11(3)9-7-8-10-12(4)14(16)18-6-2/h7-10H,5-6H2,1-4H3/b8-7+,11-9+,12-10+
InChIKeyGHGJPSYFTKYWIA-BGSVYHRFSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.56
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,6E,8E,10E,12E,14Z)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 59805033
diethyl 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 73069762
ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate
CID 11816044
diethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate
CID 11717423
ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate
CID 102293193
ethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate
CID 88840952
diethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
CID 123615733
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
carbon dioxide;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate
CID 158426875
ethyl (2E,4E)-6,6,7,7-tetrafluoro-2-methylhepta-2,4-dienoate
CID 15215965
ethyl (E)-2-methylpent-2-enoate
CID 6436311
ethyl 2-methyl-3-silylprop-2-enoate
CID 173118701

Frequently Asked Questions

What is the IUPAC name of diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate?
The IUPAC name of diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate (CID 14755504) is diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate.
What is the SMILES notation for diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate?
The canonical SMILES for diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate is CCOC(=O)/C(C)=C/C=C/C=C(\C)C(=O)OCC.
What is the InChIKey of diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate?
The InChIKey is GHGJPSYFTKYWIA-BGSVYHRFSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-17-13(15)11(3)9-7-8-10-12(4)14(16)18-6-2/h7-10H,5-6H2,1-4H3/b8-7+,11-9+,12-10+.
What are the key properties of diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate?
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate has a molecular weight of 252.31 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate is sourced from PubChem (CID 14755504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).