4-O-(cyclohex-3-en-1-ylmethyl) 1-O-undecyl (E)-but-2-enedioate

C22H36O4 — CID 91700433

IUPAC4-O-(cyclohex-3-en-1-ylmethyl) 1-O-undecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CC=CCC1
InChIInChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-13-18-25-21(23)16-17-22(24)26-19-20-14-11-10-12-15-20/h10-11,16-17,20H,2-9,12-15,18-19H2,1H3/b17-16+
InChIKeyRPKCDRLWUZJREG-WUKNDPDISA-N
MW364.53 g/mol
LogP5.52
Rot. Bonds14

About 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-undecyl (E)-but-2-enedioate

4-O-(cyclohex-3-en-1-ylmethyl) 1-O-undecyl (E)-but-2-enedioate (PubChem CID 91700433) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-undecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(cyclohex-3-en-1-ylmethyl) 1-O-undecyl (E)-but-2-enedioate
PubChem CID91700433
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name4-O-(cyclohex-3-en-1-ylmethyl) 1-O-undecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CC=CCC1
InChIInChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-13-18-25-21(23)16-17-22(24)26-19-20-14-11-10-12-15-20/h10-11,16-17,20H,2-9,12-15,18-19H2,1H3/b17-16+
InChIKeyRPKCDRLWUZJREG-WUKNDPDISA-N
XLogP5.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.52
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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n-Propyl (2E,4E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate
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CID 13376403

Frequently Asked Questions

What is the IUPAC name of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-undecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-undecyl (E)-but-2-enedioate (CID 91700433) is 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-undecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-undecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-undecyl (E)-but-2-enedioate is CCCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CC=CCC1.
What is the InChIKey of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-undecyl (E)-but-2-enedioate?
The InChIKey is RPKCDRLWUZJREG-WUKNDPDISA-N. The full InChI is InChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-13-18-25-21(23)16-17-22(24)26-19-20-14-11-10-12-15-20/h10-11,16-17,20H,2-9,12-15,18-19H2,1H3/b17-16+.
What are the key properties of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-undecyl (E)-but-2-enedioate?
4-O-(cyclohex-3-en-1-ylmethyl) 1-O-undecyl (E)-but-2-enedioate has a molecular weight of 364.53 g/mol, XLogP of 5.52, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-undecyl (E)-but-2-enedioate is sourced from PubChem (CID 91700433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).