methyl (5Z,10E,12S,14Z)-12-(oxan-2-yloxy)icosa-5,10,14-trien-8-ynoate

C26H40O4 — CID 135046053

IUPACmethyl (5Z,10E,12S,14Z)-12-(oxan-2-yloxy)icosa-5,10,14-trien-8-ynoate
SMILESCCCCC/C=C\C[C@@H](/C=C/C#CC/C=C\CCCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C26H40O4/c1-3-4-5-6-11-14-19-24(30-26-22-17-18-23-29-26)20-15-12-9-7-8-10-13-16-21-25(27)28-2/h8,10-11,14-15,20,24,26H,3-7,13,16-19,21-23H2,1-2H3/b10-8-,14-11-,20-15+/t24-,26?/m0/s1
InChIKeyHASJBAOYTVBRJJ-MOGOKICMSA-N
MW416.60 g/mol
LogP6.27
Rot. Bonds14

About methyl (5Z,10E,12S,14Z)-12-(oxan-2-yloxy)icosa-5,10,14-trien-8-ynoate

methyl (5Z,10E,12S,14Z)-12-(oxan-2-yloxy)icosa-5,10,14-trien-8-ynoate (PubChem CID 135046053) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is methyl (5Z,10E,12S,14Z)-12-(oxan-2-yloxy)icosa-5,10,14-trien-8-ynoate.

Molecular Properties

Compound Namemethyl (5Z,10E,12S,14Z)-12-(oxan-2-yloxy)icosa-5,10,14-trien-8-ynoate
PubChem CID135046053
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Namemethyl (5Z,10E,12S,14Z)-12-(oxan-2-yloxy)icosa-5,10,14-trien-8-ynoate
SMILESCCCCC/C=C\C[C@@H](/C=C/C#CC/C=C\CCCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C26H40O4/c1-3-4-5-6-11-14-19-24(30-26-22-17-18-23-29-26)20-15-12-9-7-8-10-13-16-21-25(27)28-2/h8,10-11,14-15,20,24,26H,3-7,13,16-19,21-23H2,1-2H3/b10-8-,14-11-,20-15+/t24-,26?/m0/s1
InChIKeyHASJBAOYTVBRJJ-MOGOKICMSA-N
XLogP6.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.27
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (5Z,10E,12S,14Z)-12-(oxan-2-yloxy)icosa-5,10,14-trien-8-ynoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4E,8E)-4,8-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
CID 14214227
(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-one
CID 15726399
[(5S,6E,10E)-2-hydroxy-2,6-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate
CID 134880563
ethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate
CID 138975794
[(4E)-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate
CID 12986387
2,2,8,12-Tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-one
CID 53877934
7,11-Dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-one
CID 53923716
methyl (5Z,14Z,16R)-16-(oxan-2-yloxy)icosa-5,14-dienoate
CID 59063238
methyl (Z,16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate
CID 59098326
methyl (4Z,7Z,10Z)-12-(oxan-2-yloxy)dodeca-4,7,10-trienoate
CID 59265201
[2-Methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate
CID 69365242
(8E,12E)-2,2,8,12-tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-one
CID 70393554

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,10E,12S,14Z)-12-(oxan-2-yloxy)icosa-5,10,14-trien-8-ynoate?
The IUPAC name of methyl (5Z,10E,12S,14Z)-12-(oxan-2-yloxy)icosa-5,10,14-trien-8-ynoate (CID 135046053) is methyl (5Z,10E,12S,14Z)-12-(oxan-2-yloxy)icosa-5,10,14-trien-8-ynoate.
What is the SMILES notation for methyl (5Z,10E,12S,14Z)-12-(oxan-2-yloxy)icosa-5,10,14-trien-8-ynoate?
The canonical SMILES for methyl (5Z,10E,12S,14Z)-12-(oxan-2-yloxy)icosa-5,10,14-trien-8-ynoate is CCCCC/C=C\C[C@@H](/C=C/C#CC/C=C\CCCC(=O)OC)OC1CCCCO1.
What is the InChIKey of methyl (5Z,10E,12S,14Z)-12-(oxan-2-yloxy)icosa-5,10,14-trien-8-ynoate?
The InChIKey is HASJBAOYTVBRJJ-MOGOKICMSA-N. The full InChI is InChI=1S/C26H40O4/c1-3-4-5-6-11-14-19-24(30-26-22-17-18-23-29-26)20-15-12-9-7-8-10-13-16-21-25(27)28-2/h8,10-11,14-15,20,24,26H,3-7,13,16-19,21-23H2,1-2H3/b10-8-,14-11-,20-15+/t24-,26?/m0/s1.
What are the key properties of methyl (5Z,10E,12S,14Z)-12-(oxan-2-yloxy)icosa-5,10,14-trien-8-ynoate?
methyl (5Z,10E,12S,14Z)-12-(oxan-2-yloxy)icosa-5,10,14-trien-8-ynoate has a molecular weight of 416.60 g/mol, XLogP of 6.27, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,10E,12S,14Z)-12-(oxan-2-yloxy)icosa-5,10,14-trien-8-ynoate is sourced from PubChem (CID 135046053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).