1-O-ethyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate

C21H36O4 — CID 69471797

IUPAC1-O-ethyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCC
InChIInChI=1S/C21H36O4/c1-3-5-6-7-8-9-10-11-14-17-25-21(23)19-16-13-12-15-18(19)20(22)24-4-2/h12-13,18-19H,3-11,14-17H2,1-2H3
InChIKeyMETHQUDQVSRNCO-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.21
Rot. Bonds13

About 1-O-ethyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate

1-O-ethyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 69471797) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-O-ethyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
PubChem CID69471797
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name1-O-ethyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCC
InChIInChI=1S/C21H36O4/c1-3-5-6-7-8-9-10-11-14-17-25-21(23)19-16-13-12-15-18(19)20(22)24-4-2/h12-13,18-19H,3-11,14-17H2,1-2H3
InChIKeyMETHQUDQVSRNCO-UHFFFAOYSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate (CID 69471797) is 1-O-ethyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate is CCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCC.
What is the InChIKey of 1-O-ethyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is METHQUDQVSRNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-5-6-7-8-9-10-11-14-17-25-21(23)19-16-13-12-15-18(19)20(22)24-4-2/h12-13,18-19H,3-11,14-17H2,1-2H3.
What are the key properties of 1-O-ethyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate?
1-O-ethyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 352.52 g/mol, XLogP of 5.21, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 69471797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).