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

C28H50O4 — CID 69473054

IUPAC1-O-ethyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCC
InChIInChI=1S/C28H50O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-32-28(30)26-23-20-19-22-25(26)27(29)31-4-2/h19-20,25-26H,3-18,21-24H2,1-2H3
InChIKeyYXJWBNGKHSCQFR-UHFFFAOYSA-N
MW450.70 g/mol
LogP7.94
Rot. Bonds20

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

1-O-ethyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 69473054) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is 1-O-ethyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
PubChem CID69473054
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name1-O-ethyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCC
InChIInChI=1S/C28H50O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-32-28(30)26-23-20-19-22-25(26)27(29)31-4-2/h19-20,25-26H,3-18,21-24H2,1-2H3
InChIKeyYXJWBNGKHSCQFR-UHFFFAOYSA-N
XLogP7.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 57.94
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-octadecyl cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate (CID 69473054) is 1-O-ethyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate is CCCCCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCC.
What is the InChIKey of 1-O-ethyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is YXJWBNGKHSCQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-32-28(30)26-23-20-19-22-25(26)27(29)31-4-2/h19-20,25-26H,3-18,21-24H2,1-2H3.
What are the key properties of 1-O-ethyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate?
1-O-ethyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 450.70 g/mol, XLogP of 7.94, 20 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-octadecyl cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 69473054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).