[(3R,4R)-4-octanoyloxyhexa-1,5-dien-3-yl] octanoate

C22H38O4 — CID 170849877

IUPAC[(3R,4R)-4-octanoyloxyhexa-1,5-dien-3-yl] octanoate
SMILESC=C[C@@H](OC(=O)CCCCCCC)[C@@H](C=C)OC(=O)CCCCCCC
InChIInChI=1S/C22H38O4/c1-5-9-11-13-15-17-21(23)25-19(7-3)20(8-4)26-22(24)18-16-14-12-10-6-2/h7-8,19-20H,3-6,9-18H2,1-2H3/t19-,20-/m1/s1
InChIKeyRFDZXDWMJAAULS-WOJBJXKFSA-N
MW366.54 g/mol
LogP5.90
Rot. Bonds17

About [(3R,4R)-4-octanoyloxyhexa-1,5-dien-3-yl] octanoate

[(3R,4R)-4-octanoyloxyhexa-1,5-dien-3-yl] octanoate (PubChem CID 170849877) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is [(3R,4R)-4-octanoyloxyhexa-1,5-dien-3-yl] octanoate.

Molecular Properties

Compound Name[(3R,4R)-4-octanoyloxyhexa-1,5-dien-3-yl] octanoate
PubChem CID170849877
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name[(3R,4R)-4-octanoyloxyhexa-1,5-dien-3-yl] octanoate
SMILESC=C[C@@H](OC(=O)CCCCCCC)[C@@H](C=C)OC(=O)CCCCCCC
InChIInChI=1S/C22H38O4/c1-5-9-11-13-15-17-21(23)25-19(7-3)20(8-4)26-22(24)18-16-14-12-10-6-2/h7-8,19-20H,3-6,9-18H2,1-2H3/t19-,20-/m1/s1
InChIKeyRFDZXDWMJAAULS-WOJBJXKFSA-N
XLogP5.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.90
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

Triolein
CID 5497163
Trilinolein
CID 5322095
Glyceryl Trierucate
CID 5463075
Methyl acetyl ricinoleate
CID 5354176
Trilinolenin
CID 5462874
Tripalmitolein
CID 9543989
1,3-Dipalmitoyl-2-oleoylglycerol
CID 11308890
1,2-Dioleoyl-3-palmitoylglycerol
CID 25240174
Triglyceride OLO,sn
CID 10854964
Glyceryl Triacetyl Ricinoleate
CID 22833298
9-Octadecenoic acid, 12-(acetyloxy)-, butyl ester, (9Z,12R)-
CID 5354171
1,3-Distearoyl-2-oleoylglycerol
CID 13183956

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-octanoyloxyhexa-1,5-dien-3-yl] octanoate?
The IUPAC name of [(3R,4R)-4-octanoyloxyhexa-1,5-dien-3-yl] octanoate (CID 170849877) is [(3R,4R)-4-octanoyloxyhexa-1,5-dien-3-yl] octanoate.
What is the SMILES notation for [(3R,4R)-4-octanoyloxyhexa-1,5-dien-3-yl] octanoate?
The canonical SMILES for [(3R,4R)-4-octanoyloxyhexa-1,5-dien-3-yl] octanoate is C=C[C@@H](OC(=O)CCCCCCC)[C@@H](C=C)OC(=O)CCCCCCC.
What is the InChIKey of [(3R,4R)-4-octanoyloxyhexa-1,5-dien-3-yl] octanoate?
The InChIKey is RFDZXDWMJAAULS-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H38O4/c1-5-9-11-13-15-17-21(23)25-19(7-3)20(8-4)26-22(24)18-16-14-12-10-6-2/h7-8,19-20H,3-6,9-18H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of [(3R,4R)-4-octanoyloxyhexa-1,5-dien-3-yl] octanoate?
[(3R,4R)-4-octanoyloxyhexa-1,5-dien-3-yl] octanoate has a molecular weight of 366.54 g/mol, XLogP of 5.90, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-octanoyloxyhexa-1,5-dien-3-yl] octanoate is sourced from PubChem (CID 170849877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).