[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-tetradec-9-enoate

C29H54O5 — CID 134719236

IUPAC[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-tetradec-9-enoate
SMILESCCCC/C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C29H54O5/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-17-15-12-10-8-6-4-2/h9,11,27,30H,3-8,10,12-26H2,1-2H3/b11-9+/t27-/m0/s1
InChIKeyARFFFIALGZLPMU-GLNMAXCKSA-N
MW482.75 g/mol
LogP7.83
Rot. Bonds25

About [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-tetradec-9-enoate

[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-tetradec-9-enoate (PubChem CID 134719236) has the molecular formula C29H54O5 and a molecular weight of 482.75 g/mol. Its IUPAC name is [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-tetradec-9-enoate.

Molecular Properties

Compound Name[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-tetradec-9-enoate
PubChem CID134719236
Molecular FormulaC29H54O5
Molecular Weight482.75 g/mol
Exact Mass482.40
IUPAC Name[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-tetradec-9-enoate
SMILESCCCC/C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C29H54O5/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-17-15-12-10-8-6-4-2/h9,11,27,30H,3-8,10,12-26H2,1-2H3/b11-9+/t27-/m0/s1
InChIKeyARFFFIALGZLPMU-GLNMAXCKSA-N
XLogP7.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 57.83
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)-3-hydroxy-2-tetradec-9-enoyloxypropyl] icos-11-enoate
CID 163084884
[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate
CID 138208540
[(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate
CID 53478025
[1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-pentadec-9-enoate
CID 138131611
[(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] hexadecanoate
CID 53477975
[(2S)-1-hydroxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] icosanoate
CID 134750720
[(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 53478383
[(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-9-enoate
CID 53477976
[(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate
CID 134754692
(1-hydroxy-3-octanoyloxypropan-2-yl) (Z)-icos-11-enoate
CID 138284743
[(2S)-2-hexadec-9-enoyloxy-3-hydroxypropyl] tetracos-15-enoate
CID 163011805
(1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138278940

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-tetradec-9-enoate?
The IUPAC name of [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-tetradec-9-enoate (CID 134719236) is [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-tetradec-9-enoate.
What is the SMILES notation for [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-tetradec-9-enoate?
The canonical SMILES for [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-tetradec-9-enoate is CCCC/C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-tetradec-9-enoate?
The InChIKey is ARFFFIALGZLPMU-GLNMAXCKSA-N. The full InChI is InChI=1S/C29H54O5/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-17-15-12-10-8-6-4-2/h9,11,27,30H,3-8,10,12-26H2,1-2H3/b11-9+/t27-/m0/s1.
What are the key properties of [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-tetradec-9-enoate?
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-tetradec-9-enoate has a molecular weight of 482.75 g/mol, XLogP of 7.83, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-tetradec-9-enoate is sourced from PubChem (CID 134719236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).