[(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate

C46H88O5 — CID 134772662

IUPAC[(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44(42-47)43-50-45(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,44,47H,3-16,18,20-43H2,1-2H3/b19-17+/t44-/m0/s1
InChIKeyVDLNTCQQFDNIDA-PTQUWOLPSA-N
MW721.20 g/mol
LogP14.46
Rot. Bonds42

About [(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate

[(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate (PubChem CID 134772662) has the molecular formula C46H88O5 and a molecular weight of 721.20 g/mol. Its IUPAC name is [(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate.

Molecular Properties

Compound Name[(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
PubChem CID134772662
Molecular FormulaC46H88O5
Molecular Weight721.20 g/mol
Exact Mass720.66
IUPAC Name[(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44(42-47)43-50-45(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,44,47H,3-16,18,20-43H2,1-2H3/b19-17+/t44-/m0/s1
InChIKeyVDLNTCQQFDNIDA-PTQUWOLPSA-N
XLogP14.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.20
LogP ≤ 514.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate
CID 53477950
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
CID 134736164
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] (E)-octadec-11-enoate
CID 134746886
[(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (E)-icos-11-enoate
CID 134726592
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
CID 134760304
[(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate
CID 134757492
(1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate
CID 138207911
[(2S)-2-hexadec-9-enoyloxy-3-hydroxypropyl] tetracos-15-enoate
CID 163011805
(1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138278940
[1-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (Z)-nonadec-9-enoate
CID 138167541
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (E)-octadec-11-enoate
CID 134738103
[(2S)-3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate
CID 56936300

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate?
The IUPAC name of [(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate (CID 134772662) is [(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate.
What is the SMILES notation for [(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate?
The canonical SMILES for [(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate?
The InChIKey is VDLNTCQQFDNIDA-PTQUWOLPSA-N. The full InChI is InChI=1S/C46H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44(42-47)43-50-45(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,44,47H,3-16,18,20-43H2,1-2H3/b19-17+/t44-/m0/s1.
What are the key properties of [(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate?
[(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate has a molecular weight of 721.20 g/mol, XLogP of 14.46, 42 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate is sourced from PubChem (CID 134772662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).