[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate

C41H78O5 — CID 131801742

IUPAC[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,39,42H,3-16,19-38H2,1-2H3/b18-17-/t39-/m1/s1
InChIKeySZVFATKPLPDKNP-WUOYJZDRSA-N
MW651.07 g/mol
LogP12.51
Rot. Bonds37

About [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate

[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate (PubChem CID 131801742) has the molecular formula C41H78O5 and a molecular weight of 651.07 g/mol. Its IUPAC name is [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate.

Molecular Properties

Compound Name[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
PubChem CID131801742
Molecular FormulaC41H78O5
Molecular Weight651.07 g/mol
Exact Mass650.58
IUPAC Name[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,39,42H,3-16,19-38H2,1-2H3/b18-17-/t39-/m1/s1
InChIKeySZVFATKPLPDKNP-WUOYJZDRSA-N
XLogP12.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.07
LogP ≤ 512.51
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

[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (E)-octadec-9-enoate
CID 124524475
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (Z)-icos-11-enoate
CID 131801762
[(2S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 131801890
(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate
CID 5363257
[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
CID 24802520
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801909
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (Z)-hexadec-7-enoate
CID 131801715
(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514
(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate
CID 139669773
[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131801912

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate?
The IUPAC name of [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate (CID 131801742) is [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate.
What is the SMILES notation for [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate?
The canonical SMILES for [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate?
The InChIKey is SZVFATKPLPDKNP-WUOYJZDRSA-N. The full InChI is InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,39,42H,3-16,19-38H2,1-2H3/b18-17-/t39-/m1/s1.
What are the key properties of [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate?
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate has a molecular weight of 651.07 g/mol, XLogP of 12.51, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate is sourced from PubChem (CID 131801742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).