[(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate

C39H72O5 — CID 53478383

IUPAC[(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h10,12,16-17,37,40H,3-9,11,13-15,18-36H2,1-2H3/b12-10-,17-16-/t37-/m0/s1
InChIKeyPGIXLWJGGIVRAK-PAHRDQFESA-N
MW621.00 g/mol
LogP11.51
Rot. Bonds34

About [(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate

[(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate (PubChem CID 53478383) has the molecular formula C39H72O5 and a molecular weight of 621.00 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate
PubChem CID53478383
Molecular FormulaC39H72O5
Molecular Weight621.00 g/mol
Exact Mass620.54
IUPAC Name[(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h10,12,16-17,37,40H,3-9,11,13-15,18-36H2,1-2H3/b12-10-,17-16-/t37-/m0/s1
InChIKeyPGIXLWJGGIVRAK-PAHRDQFESA-N
XLogP11.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.00
LogP ≤ 511.51
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

[(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
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-tetradec-9-enoate
CID 134719236
[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)-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)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
CID 134772662
[3-hydroxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] nonadecanoate
CID 138233458

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate?
The IUPAC name of [(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate (CID 53478383) is [(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate?
The canonical SMILES for [(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate is CCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate?
The InChIKey is PGIXLWJGGIVRAK-PAHRDQFESA-N. The full InChI is InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h10,12,16-17,37,40H,3-9,11,13-15,18-36H2,1-2H3/b12-10-,17-16-/t37-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate?
[(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate has a molecular weight of 621.00 g/mol, XLogP of 11.51, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate is sourced from PubChem (CID 53478383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).