[(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate

C32H60O5 — CID 134757492

IUPAC[(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate
SMILESCCCCCC/C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCC
InChIInChI=1S/C32H60O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-12-10-8-6-4-2/h13-14,30,33H,3-12,15-29H2,1-2H3/b14-13+/t30-/m0/s1
InChIKeyPCYDMXLOOXHBEB-QGEMAQJBSA-N
MW524.83 g/mol
LogP9.00
Rot. Bonds28

About [(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate

[(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate (PubChem CID 134757492) has the molecular formula C32H60O5 and a molecular weight of 524.83 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate
PubChem CID134757492
Molecular FormulaC32H60O5
Molecular Weight524.83 g/mol
Exact Mass524.44
IUPAC Name[(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate
SMILESCCCCCC/C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCC
InChIInChI=1S/C32H60O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-12-10-8-6-4-2/h13-14,30,33H,3-12,15-29H2,1-2H3/b14-13+/t30-/m0/s1
InChIKeyPCYDMXLOOXHBEB-QGEMAQJBSA-N
XLogP9.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.83
LogP ≤ 59.00
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
(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
[2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropyl] (Z)-heptadec-9-enoate
CID 138136985

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate?
The IUPAC name of [(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate (CID 134757492) is [(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate?
The canonical SMILES for [(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate is CCCCCC/C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCC.
What is the InChIKey of [(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate?
The InChIKey is PCYDMXLOOXHBEB-QGEMAQJBSA-N. The full InChI is InChI=1S/C32H60O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-12-10-8-6-4-2/h13-14,30,33H,3-12,15-29H2,1-2H3/b14-13+/t30-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate?
[(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate has a molecular weight of 524.83 g/mol, XLogP of 9.00, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate is sourced from PubChem (CID 134757492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).