didecyl cyclohex-4-ene-1,2-dicarboxylate

C28H50O4 — CID 58819800

IUPACdidecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCCCCCCCCCC
InChIInChI=1S/C28H50O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,25-26H,3-16,19-24H2,1-2H3
InChIKeyOINVPTWRQQEQGR-UHFFFAOYSA-N
MW450.70 g/mol
LogP7.94
Rot. Bonds20

About didecyl cyclohex-4-ene-1,2-dicarboxylate

didecyl cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 58819800) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is didecyl cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedidecyl cyclohex-4-ene-1,2-dicarboxylate
PubChem CID58819800
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Namedidecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCCCCCCCCCC
InChIInChI=1S/C28H50O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,25-26H,3-16,19-24H2,1-2H3
InChIKeyOINVPTWRQQEQGR-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 didecyl cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of didecyl cyclohex-4-ene-1,2-dicarboxylate (CID 58819800) is didecyl cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for didecyl cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for didecyl cyclohex-4-ene-1,2-dicarboxylate is CCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCCCCCCCCCC.
What is the InChIKey of didecyl cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is OINVPTWRQQEQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,25-26H,3-16,19-24H2,1-2H3.
What are the key properties of didecyl cyclohex-4-ene-1,2-dicarboxylate?
didecyl 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 didecyl cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 58819800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).