methyl (Z,16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate

C26H44O4 — CID 59098326

IUPACmethyl (Z,16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate
SMILESCCCC[C@H](/C=C\CCCCCCCC#CCCCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C26H44O4/c1-3-4-19-24(30-26-22-17-18-23-29-26)20-15-13-11-9-7-5-6-8-10-12-14-16-21-25(27)28-2/h15,20,24,26H,3-9,11,13-14,16-19,21-23H2,1-2H3/b20-15-/t24-,26?/m1/s1
InChIKeyLXNJZWAYCKLIRF-BCAAMOKKSA-N
MW420.63 g/mol
LogP6.72
Rot. Bonds16

About methyl (Z,16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate

methyl (Z,16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate (PubChem CID 59098326) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is methyl (Z,16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate.

Molecular Properties

Compound Namemethyl (Z,16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate
PubChem CID59098326
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Namemethyl (Z,16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate
SMILESCCCC[C@H](/C=C\CCCCCCCC#CCCCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C26H44O4/c1-3-4-19-24(30-26-22-17-18-23-29-26)20-15-13-11-9-7-5-6-8-10-12-14-16-21-25(27)28-2/h15,20,24,26H,3-9,11,13-14,16-19,21-23H2,1-2H3/b20-15-/t24-,26?/m1/s1
InChIKeyLXNJZWAYCKLIRF-BCAAMOKKSA-N
XLogP6.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 56.72
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': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (Z,16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate with MolForge

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Related Compounds

Glutaric acid, but-3-yn-2-yl undec-2-enyl ester
CID 91706761
Glutaric acid, dodec-2-en-1-yl but-3-yn-2-yl ester
CID 91706950
methyl (5Z,10E,12S,14Z)-12-(oxan-2-yloxy)icosa-5,10,14-trien-8-ynoate
CID 135046053
ethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate
CID 138975794
Glutaric acid, hex-4-yn-3-yl dodec-2-en-1-yl ester
CID 91706689
[(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate
CID 21242275
[3,7,11-Trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate
CID 53776193
methyl (5Z,14Z,16R)-16-(oxan-2-yloxy)icosa-5,14-dienoate
CID 59063238
methyl (16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate
CID 90780469
methyl (16R)-16-(oxan-2-yloxy)icosa-5,14-dienoate
CID 91455912
[(E,6R)-18-(oxan-2-yloxy)-9-oxooctadec-7-en-6-yl] acetate
CID 140094479
[(E,6S)-18-(oxan-2-yloxy)-9-oxooctadec-7-en-6-yl] acetate
CID 140094488

Frequently Asked Questions

What is the IUPAC name of methyl (Z,16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate?
The IUPAC name of methyl (Z,16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate (CID 59098326) is methyl (Z,16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate.
What is the SMILES notation for methyl (Z,16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate?
The canonical SMILES for methyl (Z,16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate is CCCC[C@H](/C=C\CCCCCCCC#CCCCC(=O)OC)OC1CCCCO1.
What is the InChIKey of methyl (Z,16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate?
The InChIKey is LXNJZWAYCKLIRF-BCAAMOKKSA-N. The full InChI is InChI=1S/C26H44O4/c1-3-4-19-24(30-26-22-17-18-23-29-26)20-15-13-11-9-7-5-6-8-10-12-14-16-21-25(27)28-2/h15,20,24,26H,3-9,11,13-14,16-19,21-23H2,1-2H3/b20-15-/t24-,26?/m1/s1.
What are the key properties of methyl (Z,16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate?
methyl (Z,16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate has a molecular weight of 420.63 g/mol, XLogP of 6.72, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate is sourced from PubChem (CID 59098326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).