dimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate

C18H26O6 — CID 134982475

IUPACdimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate
SMILESCCCCC1=CCC(C(=O)OC)(C(=O)OC)C/C1=C\C(=O)OCC
InChIInChI=1S/C18H26O6/c1-5-7-8-13-9-10-18(16(20)22-3,17(21)23-4)12-14(13)11-15(19)24-6-2/h9,11H,5-8,10,12H2,1-4H3/b14-11+
InChIKeyIJURTICVHCSLLD-SDNWHVSQSA-N
MW338.40 g/mol
LogP2.72
Rot. Bonds7

About dimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate

dimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate (PubChem CID 134982475) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is dimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate
PubChem CID134982475
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Namedimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate
SMILESCCCCC1=CCC(C(=O)OC)(C(=O)OC)C/C1=C\C(=O)OCC
InChIInChI=1S/C18H26O6/c1-5-7-8-13-9-10-18(16(20)22-3,17(21)23-4)12-14(13)11-15(19)24-6-2/h9,11H,5-8,10,12H2,1-4H3/b14-11+
InChIKeyIJURTICVHCSLLD-SDNWHVSQSA-N
XLogP2.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Vitamin A stearate
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2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
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Retinyl heptanoate
CID 11338503

Frequently Asked Questions

What is the IUPAC name of dimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate (CID 134982475) is dimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate is CCCCC1=CCC(C(=O)OC)(C(=O)OC)C/C1=C\C(=O)OCC.
What is the InChIKey of dimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is IJURTICVHCSLLD-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H26O6/c1-5-7-8-13-9-10-18(16(20)22-3,17(21)23-4)12-14(13)11-15(19)24-6-2/h9,11H,5-8,10,12H2,1-4H3/b14-11+.
What are the key properties of dimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate?
dimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 338.40 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 134982475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).