ethyl (E,5R)-5-phenylmethoxyhexadec-2-en-6-ynoate

C25H36O3 — CID 101416121

IUPACethyl (E,5R)-5-phenylmethoxyhexadec-2-en-6-ynoate
SMILESCCCCCCCCCC#C[C@@H](C/C=C/C(=O)OCC)OCc1ccccc1
InChIInChI=1S/C25H36O3/c1-3-5-6-7-8-9-10-11-15-19-24(20-16-21-25(26)27-4-2)28-22-23-17-13-12-14-18-23/h12-14,16-18,21,24H,3-11,20,22H2,1-2H3/b21-16+/t24-/m0/s1
InChIKeyIICPXSLWTKBEGV-VGBYGFDOSA-N
MW384.56 g/mol
LogP6.23
Rot. Bonds14

About ethyl (E,5R)-5-phenylmethoxyhexadec-2-en-6-ynoate

ethyl (E,5R)-5-phenylmethoxyhexadec-2-en-6-ynoate (PubChem CID 101416121) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is ethyl (E,5R)-5-phenylmethoxyhexadec-2-en-6-ynoate.

Molecular Properties

Compound Nameethyl (E,5R)-5-phenylmethoxyhexadec-2-en-6-ynoate
PubChem CID101416121
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Nameethyl (E,5R)-5-phenylmethoxyhexadec-2-en-6-ynoate
SMILESCCCCCCCCCC#C[C@@H](C/C=C/C(=O)OCC)OCc1ccccc1
InChIInChI=1S/C25H36O3/c1-3-5-6-7-8-9-10-11-15-19-24(20-16-21-25(26)27-4-2)28-22-23-17-13-12-14-18-23/h12-14,16-18,21,24H,3-11,20,22H2,1-2H3/b21-16+/t24-/m0/s1
InChIKeyIICPXSLWTKBEGV-VGBYGFDOSA-N
XLogP6.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate
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ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate
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CID 134945701
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Frequently Asked Questions

What is the IUPAC name of ethyl (E,5R)-5-phenylmethoxyhexadec-2-en-6-ynoate?
The IUPAC name of ethyl (E,5R)-5-phenylmethoxyhexadec-2-en-6-ynoate (CID 101416121) is ethyl (E,5R)-5-phenylmethoxyhexadec-2-en-6-ynoate.
What is the SMILES notation for ethyl (E,5R)-5-phenylmethoxyhexadec-2-en-6-ynoate?
The canonical SMILES for ethyl (E,5R)-5-phenylmethoxyhexadec-2-en-6-ynoate is CCCCCCCCCC#C[C@@H](C/C=C/C(=O)OCC)OCc1ccccc1.
What is the InChIKey of ethyl (E,5R)-5-phenylmethoxyhexadec-2-en-6-ynoate?
The InChIKey is IICPXSLWTKBEGV-VGBYGFDOSA-N. The full InChI is InChI=1S/C25H36O3/c1-3-5-6-7-8-9-10-11-15-19-24(20-16-21-25(26)27-4-2)28-22-23-17-13-12-14-18-23/h12-14,16-18,21,24H,3-11,20,22H2,1-2H3/b21-16+/t24-/m0/s1.
What are the key properties of ethyl (E,5R)-5-phenylmethoxyhexadec-2-en-6-ynoate?
ethyl (E,5R)-5-phenylmethoxyhexadec-2-en-6-ynoate has a molecular weight of 384.56 g/mol, XLogP of 6.23, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5R)-5-phenylmethoxyhexadec-2-en-6-ynoate is sourced from PubChem (CID 101416121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).