(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate

C37H70O5 — CID 5363257

IUPAC(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17+
InChIKeyNBBXPULYBQASLG-ISLYRVAYSA-N
MW594.96 g/mol
LogP10.95
Rot. Bonds33

About (3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate

(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate (PubChem CID 5363257) has the molecular formula C37H70O5 and a molecular weight of 594.96 g/mol. Its IUPAC name is (3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate.

Molecular Properties

Compound Name(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate
PubChem CID5363257
Molecular FormulaC37H70O5
Molecular Weight594.96 g/mol
Exact Mass594.52
IUPAC Name(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17+
InChIKeyNBBXPULYBQASLG-ISLYRVAYSA-N
XLogP10.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.96
LogP ≤ 510.95
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
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
CID 131801742
[(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
[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 (3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate?
The IUPAC name of (3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate (CID 5363257) is (3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate.
What is the SMILES notation for (3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate?
The canonical SMILES for (3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate?
The InChIKey is NBBXPULYBQASLG-ISLYRVAYSA-N. The full InChI is InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17+.
What are the key properties of (3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate?
(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate has a molecular weight of 594.96 g/mol, XLogP of 10.95, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate is sourced from PubChem (CID 5363257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).