1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene

C40H66O — CID 54078001

IUPAC1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
SMILESCCCCCC=CCC=CCC=CCC=CCCCCOCCCCC=CCC=CCC=CCC=CCCCCC
InChIInChI=1S/C40H66O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32H,3-10,15-16,21-22,27-28,33-40H2,1-2H3
InChIKeyMLBJYOIMFPVWAR-UHFFFAOYSA-N
MW562.97 g/mol
LogP13.29
Rot. Bonds30

About 1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene

1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene (PubChem CID 54078001) has the molecular formula C40H66O and a molecular weight of 562.97 g/mol. Its IUPAC name is 1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene.

Molecular Properties

Compound Name1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
PubChem CID54078001
Molecular FormulaC40H66O
Molecular Weight562.97 g/mol
Exact Mass562.51
IUPAC Name1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
SMILESCCCCCC=CCC=CCC=CCC=CCCCCOCCCCC=CCC=CCC=CCC=CCCCCC
InChIInChI=1S/C40H66O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32H,3-10,15-16,21-22,27-28,33-40H2,1-2H3
InChIKeyMLBJYOIMFPVWAR-UHFFFAOYSA-N
XLogP13.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.97
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol
CID 138620632
(Z)-1-butoxyheptadec-8-ene
CID 87205101
1-undec-4-enoxyundec-4-ene
CID 91358832
(Z)-1-(2-propoxyethoxy)octadec-9-ene
CID 121476688
(5Z,8Z,11Z,14Z)-1-prop-2-ynoxyicosa-5,8,11,14-tetraene
CID 10782537
4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-amine
CID 140829721
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
(5E,8E)-tetradeca-5,8-diene
CID 13430684
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
heptadeca-5,8,11-triene
CID 54101473
(Z)-1-ethoxypentadec-7-ene
CID 87516958

Frequently Asked Questions

What is the IUPAC name of 1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene?
The IUPAC name of 1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene (CID 54078001) is 1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene.
What is the SMILES notation for 1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene?
The canonical SMILES for 1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene is CCCCCC=CCC=CCC=CCC=CCCCCOCCCCC=CCC=CCC=CCC=CCCCCC.
What is the InChIKey of 1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene?
The InChIKey is MLBJYOIMFPVWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32H,3-10,15-16,21-22,27-28,33-40H2,1-2H3.
What are the key properties of 1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene?
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene has a molecular weight of 562.97 g/mol, XLogP of 13.29, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene is sourced from PubChem (CID 54078001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).