bis(1-ethoxyethyl) 2,6-dimethylideneheptanedioate

C17H28O6 — CID 18336140

IUPACbis(1-ethoxyethyl) 2,6-dimethylideneheptanedioate
SMILESC=C(CCCC(=C)C(=O)OC(C)OCC)C(=O)OC(C)OCC
InChIInChI=1S/C17H28O6/c1-7-20-14(5)22-16(18)12(3)10-9-11-13(4)17(19)23-15(6)21-8-2/h14-15H,3-4,7-11H2,1-2,5-6H3
InChIKeyYZZFLQPKNATMAP-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.12
Rot. Bonds12

About bis(1-ethoxyethyl) 2,6-dimethylideneheptanedioate

bis(1-ethoxyethyl) 2,6-dimethylideneheptanedioate (PubChem CID 18336140) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is bis(1-ethoxyethyl) 2,6-dimethylideneheptanedioate.

Molecular Properties

Compound Namebis(1-ethoxyethyl) 2,6-dimethylideneheptanedioate
PubChem CID18336140
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Namebis(1-ethoxyethyl) 2,6-dimethylideneheptanedioate
SMILESC=C(CCCC(=C)C(=O)OC(C)OCC)C(=O)OC(C)OCC
InChIInChI=1S/C17H28O6/c1-7-20-14(5)22-16(18)12(3)10-9-11-13(4)17(19)23-15(6)21-8-2/h14-15H,3-4,7-11H2,1-2,5-6H3
InChIKeyYZZFLQPKNATMAP-UHFFFAOYSA-N
XLogP3.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-methyl-5-oxo-2H-furan-2-yl) undecanoate
CID 5279299
[(2S)-4-methyl-5-oxo-2H-furan-2-yl] undecanoate
CID 163059918
Ethyl 2-methylenetridecanoate
CID 13661680
Methyl 5-(2-methyl-1,3-dioxolan-2-YL)-2-methylenepentanoate
CID 4116413
ethyl 4-[(3R,5S)-5-butoxyoxolan-3-yl]-2-methylidenebutanoate
CID 11129378
Ethyl 2-methylidenenonanoate
CID 10703126
Heptanoic acid, 2-methylene-, ethyl ester
CID 12456489
Ethyl 2-methylideneoctanoate
CID 12456491
Dimethyl 2,6-dimethylideneheptanedioate
CID 12555043
Ethyl 2-methylidenedecanoate
CID 13191418
1-(2-Methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 17972293
Decanediol dimethacrylate
CID 22136887

Frequently Asked Questions

What is the IUPAC name of bis(1-ethoxyethyl) 2,6-dimethylideneheptanedioate?
The IUPAC name of bis(1-ethoxyethyl) 2,6-dimethylideneheptanedioate (CID 18336140) is bis(1-ethoxyethyl) 2,6-dimethylideneheptanedioate.
What is the SMILES notation for bis(1-ethoxyethyl) 2,6-dimethylideneheptanedioate?
The canonical SMILES for bis(1-ethoxyethyl) 2,6-dimethylideneheptanedioate is C=C(CCCC(=C)C(=O)OC(C)OCC)C(=O)OC(C)OCC.
What is the InChIKey of bis(1-ethoxyethyl) 2,6-dimethylideneheptanedioate?
The InChIKey is YZZFLQPKNATMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-7-20-14(5)22-16(18)12(3)10-9-11-13(4)17(19)23-15(6)21-8-2/h14-15H,3-4,7-11H2,1-2,5-6H3.
What are the key properties of bis(1-ethoxyethyl) 2,6-dimethylideneheptanedioate?
bis(1-ethoxyethyl) 2,6-dimethylideneheptanedioate has a molecular weight of 328.41 g/mol, XLogP of 3.12, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethoxyethyl) 2,6-dimethylideneheptanedioate is sourced from PubChem (CID 18336140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).