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

C28H52O4 — CID 54187846

IUPACethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate
SMILESCCCCCCCCCCCCCC=C(CCC(CC)O[C@@H]1CCCCO1)C(=O)OCC
InChIInChI=1S/C28H52O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-20-25(28(29)30-6-3)22-23-26(5-2)32-27-21-18-19-24-31-27/h20,26-27H,4-19,21-24H2,1-3H3/t26?,27-/m1/s1
InChIKeyPGIYSSJJJAMCBK-SSYAZFEXSA-N
MW452.72 g/mol
LogP8.28
Rot. Bonds20

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

ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate (PubChem CID 54187846) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate.

Molecular Properties

Compound Nameethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate
PubChem CID54187846
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Nameethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate
SMILESCCCCCCCCCCCCCC=C(CCC(CC)O[C@@H]1CCCCO1)C(=O)OCC
InChIInChI=1S/C28H52O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-20-25(28(29)30-6-3)22-23-26(5-2)32-27-21-18-19-24-31-27/h20,26-27H,4-19,21-24H2,1-3H3/t26?,27-/m1/s1
InChIKeyPGIYSSJJJAMCBK-SSYAZFEXSA-N
XLogP8.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate?
The IUPAC name of ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate (CID 54187846) is ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate.
What is the SMILES notation for ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate?
The canonical SMILES for ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate is CCCCCCCCCCCCCC=C(CCC(CC)O[C@@H]1CCCCO1)C(=O)OCC.
What is the InChIKey of ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate?
The InChIKey is PGIYSSJJJAMCBK-SSYAZFEXSA-N. The full InChI is InChI=1S/C28H52O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-20-25(28(29)30-6-3)22-23-26(5-2)32-27-21-18-19-24-31-27/h20,26-27H,4-19,21-24H2,1-3H3/t26?,27-/m1/s1.
What are the key properties of ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate?
ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate has a molecular weight of 452.72 g/mol, XLogP of 8.28, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate is sourced from PubChem (CID 54187846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).