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

C26H44O4 — CID 90780469

IUPACmethyl (16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate
SMILESCCCC[C@H](C=CCCCCCCCC#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/t24-,26?/m1/s1
InChIKeyLXNJZWAYCKLIRF-RMVMEJTISA-N
MW420.63 g/mol
LogP6.72
Rot. Bonds16

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

methyl (16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate (PubChem CID 90780469) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is methyl (16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate.

Molecular Properties

Compound Namemethyl (16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate
PubChem CID90780469
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Namemethyl (16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate
SMILESCCCC[C@H](C=CCCCCCCCC#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/t24-,26?/m1/s1
InChIKeyLXNJZWAYCKLIRF-RMVMEJTISA-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'}

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Related Compounds

methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate
CID 10992948
methyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate
CID 70488382
methyl (Z,16R)-16-hydroxyicos-14-en-5-ynoate
CID 59098327
methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate
CID 57303379
methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate
CID 70623069
methyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate
CID 14582854
2-[(E,4R)-dodec-2-en-4-yl]oxyoxane
CID 102392946
cis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid
CID 70615466
methyl (5E)-5-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 70409256
methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate
CID 86738984
methyl octadec-10-en-5-ynoate
CID 71365129
methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]hept-5-enoate
CID 70548451

Frequently Asked Questions

What is the IUPAC name of methyl (16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate?
The IUPAC name of methyl (16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate (CID 90780469) is methyl (16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate.
What is the SMILES notation for methyl (16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate?
The canonical SMILES for methyl (16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate is CCCC[C@H](C=CCCCCCCCC#CCCCC(=O)OC)OC1CCCCO1.
What is the InChIKey of methyl (16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate?
The InChIKey is LXNJZWAYCKLIRF-RMVMEJTISA-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/t24-,26?/m1/s1.
What are the key properties of methyl (16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate?
methyl (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 (16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate is sourced from PubChem (CID 90780469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).