methyl (16R)-16-(oxan-2-yloxy)icosa-5,14-dienoate

C26H46O4 — CID 91455912

IUPACmethyl (16R)-16-(oxan-2-yloxy)icosa-5,14-dienoate
SMILESCCCC[C@H](C=CCCCCCCCC=CCCCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C26H46O4/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/h10,12,15,20,24,26H,3-9,11,13-14,16-19,21-23H2,1-2H3/t24-,26?/m1/s1
InChIKeyMWKBWIMKKPJDRE-RMVMEJTISA-N
MW422.65 g/mol
LogP7.27
Rot. Bonds18

About methyl (16R)-16-(oxan-2-yloxy)icosa-5,14-dienoate

methyl (16R)-16-(oxan-2-yloxy)icosa-5,14-dienoate (PubChem CID 91455912) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is methyl (16R)-16-(oxan-2-yloxy)icosa-5,14-dienoate.

Molecular Properties

Compound Namemethyl (16R)-16-(oxan-2-yloxy)icosa-5,14-dienoate
PubChem CID91455912
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Namemethyl (16R)-16-(oxan-2-yloxy)icosa-5,14-dienoate
SMILESCCCC[C@H](C=CCCCCCCCC=CCCCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C26H46O4/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/h10,12,15,20,24,26H,3-9,11,13-14,16-19,21-23H2,1-2H3/t24-,26?/m1/s1
InChIKeyMWKBWIMKKPJDRE-RMVMEJTISA-N
XLogP7.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.27
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'}

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Related Compounds

ethyl (4E,8E)-4,8-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
CID 14214227
Glutaric acid, dodec-2-en-1-yl 3-hexyl ester
CID 91705498
Glutaric acid, but-3-en-2-yl dodec-2-en-1-yl ester
CID 91705686
Glutaric acid, dodec-2-en-1-yl hept-4-yl ester
CID 91706170
Glutaric acid, dodec-2-en-1-yl 2-hexyl ester
CID 91707837
methyl (E)-6-(oxan-2-yloxy)hex-4-enoate
CID 13860243
ethyl (Z,3R)-3-(oxan-2-yloxy)tetradec-6-enoate
CID 21763931
ethyl (E)-10-(oxan-2-yloxy)undec-7-enoate
CID 134905044
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
methyl (E)-4-(oxan-2-yloxy)non-2-enoate
CID 60169689
Glutaric acid, dodec-2-en-1-yl isopropyl ester
CID 91705457

Frequently Asked Questions

What is the IUPAC name of methyl (16R)-16-(oxan-2-yloxy)icosa-5,14-dienoate?
The IUPAC name of methyl (16R)-16-(oxan-2-yloxy)icosa-5,14-dienoate (CID 91455912) is methyl (16R)-16-(oxan-2-yloxy)icosa-5,14-dienoate.
What is the SMILES notation for methyl (16R)-16-(oxan-2-yloxy)icosa-5,14-dienoate?
The canonical SMILES for methyl (16R)-16-(oxan-2-yloxy)icosa-5,14-dienoate is CCCC[C@H](C=CCCCCCCCC=CCCCC(=O)OC)OC1CCCCO1.
What is the InChIKey of methyl (16R)-16-(oxan-2-yloxy)icosa-5,14-dienoate?
The InChIKey is MWKBWIMKKPJDRE-RMVMEJTISA-N. The full InChI is InChI=1S/C26H46O4/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/h10,12,15,20,24,26H,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)icosa-5,14-dienoate?
methyl (16R)-16-(oxan-2-yloxy)icosa-5,14-dienoate has a molecular weight of 422.65 g/mol, XLogP of 7.27, 18 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)icosa-5,14-dienoate is sourced from PubChem (CID 91455912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).