ethyl 3-[(2R)-oxan-2-yl]oxytetradec-2-enoate

C21H38O4 — CID 54443729

IUPACethyl 3-[(2R)-oxan-2-yl]oxytetradec-2-enoate
SMILESCCCCCCCCCCCC(=CC(=O)OCC)O[C@@H]1CCCCO1
InChIInChI=1S/C21H38O4/c1-3-5-6-7-8-9-10-11-12-15-19(18-20(22)23-4-2)25-21-16-13-14-17-24-21/h18,21H,3-17H2,1-2H3/t21-/m1/s1
InChIKeyWPZCBUBTBHRKKM-OAQYLSRUSA-N
MW354.53 g/mol
LogP5.90
Rot. Bonds14

About ethyl 3-[(2R)-oxan-2-yl]oxytetradec-2-enoate

ethyl 3-[(2R)-oxan-2-yl]oxytetradec-2-enoate (PubChem CID 54443729) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is ethyl 3-[(2R)-oxan-2-yl]oxytetradec-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(2R)-oxan-2-yl]oxytetradec-2-enoate
PubChem CID54443729
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Nameethyl 3-[(2R)-oxan-2-yl]oxytetradec-2-enoate
SMILESCCCCCCCCCCCC(=CC(=O)OCC)O[C@@H]1CCCCO1
InChIInChI=1S/C21H38O4/c1-3-5-6-7-8-9-10-11-12-15-19(18-20(22)23-4-2)25-21-16-13-14-17-24-21/h18,21H,3-17H2,1-2H3/t21-/m1/s1
InChIKeyWPZCBUBTBHRKKM-OAQYLSRUSA-N
XLogP5.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R)-oxan-2-yl]oxytetradec-2-enoate?
The IUPAC name of ethyl 3-[(2R)-oxan-2-yl]oxytetradec-2-enoate (CID 54443729) is ethyl 3-[(2R)-oxan-2-yl]oxytetradec-2-enoate.
What is the SMILES notation for ethyl 3-[(2R)-oxan-2-yl]oxytetradec-2-enoate?
The canonical SMILES for ethyl 3-[(2R)-oxan-2-yl]oxytetradec-2-enoate is CCCCCCCCCCCC(=CC(=O)OCC)O[C@@H]1CCCCO1.
What is the InChIKey of ethyl 3-[(2R)-oxan-2-yl]oxytetradec-2-enoate?
The InChIKey is WPZCBUBTBHRKKM-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H38O4/c1-3-5-6-7-8-9-10-11-12-15-19(18-20(22)23-4-2)25-21-16-13-14-17-24-21/h18,21H,3-17H2,1-2H3/t21-/m1/s1.
What are the key properties of ethyl 3-[(2R)-oxan-2-yl]oxytetradec-2-enoate?
ethyl 3-[(2R)-oxan-2-yl]oxytetradec-2-enoate has a molecular weight of 354.53 g/mol, XLogP of 5.90, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R)-oxan-2-yl]oxytetradec-2-enoate is sourced from PubChem (CID 54443729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).