diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate

C18H30O4 — CID 101172123

IUPACdiethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
SMILESCCOC(=O)/C(CC)=C(CC)/C(CC)=C(\CC)C(=O)OCC
InChIInChI=1S/C18H30O4/c1-7-13(15(9-3)17(19)21-11-5)14(8-2)16(10-4)18(20)22-12-6/h7-12H2,1-6H3/b15-13+,16-14+
InChIKeyCUKMPQWCLKVQHB-WXUKJITCSA-N
MW310.43 g/mol
LogP4.35
Rot. Bonds9

About diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate

diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate (PubChem CID 101172123) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate.

Molecular Properties

Compound Namediethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
PubChem CID101172123
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namediethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
SMILESCCOC(=O)/C(CC)=C(CC)/C(CC)=C(\CC)C(=O)OCC
InChIInChI=1S/C18H30O4/c1-7-13(15(9-3)17(19)21-11-5)14(8-2)16(10-4)18(20)22-12-6/h7-12H2,1-6H3/b15-13+,16-14+
InChIKeyCUKMPQWCLKVQHB-WXUKJITCSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.35
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 2-ethyl-3-propylbut-2-enedioate
CID 123725438
CID 159370772
CID 159370772
(Z)-4-ethoxycarbonylhex-3-ene-3-sulfinic acid
CID 18341002
1-O-(2-aminoethyl) 4-O-ethyl 2-ethyl-3-methylbut-2-enedioate
CID 174974250
ethyl 2-oxo(213C)propanoate
CID 71309469
diethyl 2,3-bis(3-aminopropyl)but-2-enedioate
CID 173178622
diethyl (Z)-2,3-dibutylbut-2-enedioate;stannane
CID 173106859
3-ethoxycarbonyl-2-ethylnon-2-enoic acid
CID 154262038
ethyl (Z)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-ethylbut-2-enoate;methane
CID 160765452
bis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate
CID 174863157
dipropyl (Z)-2-ethyl-3-propylbut-2-enedioate
CID 88549132
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280

Frequently Asked Questions

What is the IUPAC name of diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate?
The IUPAC name of diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate (CID 101172123) is diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate.
What is the SMILES notation for diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate?
The canonical SMILES for diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate is CCOC(=O)/C(CC)=C(CC)/C(CC)=C(\CC)C(=O)OCC.
What is the InChIKey of diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate?
The InChIKey is CUKMPQWCLKVQHB-WXUKJITCSA-N. The full InChI is InChI=1S/C18H30O4/c1-7-13(15(9-3)17(19)21-11-5)14(8-2)16(10-4)18(20)22-12-6/h7-12H2,1-6H3/b15-13+,16-14+.
What are the key properties of diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate?
diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate has a molecular weight of 310.43 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate is sourced from PubChem (CID 101172123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).