[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate

C39H76O5 — CID 131802506

IUPAC[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C39H76O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-21-24-27-30-33-39(42)44-37(34-40)35-43-38(41)32-29-26-23-20-18-17-19-22-25-28-31-36(3)5-2/h36-37,40H,4-35H2,1-3H3/t36?,37-/m0/s1
InChIKeyYSONRLWYBXFRCL-RWXFGYRSSA-N
MW625.03 g/mol
LogP11.81
Rot. Bonds35

About [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate

[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate (PubChem CID 131802506) has the molecular formula C39H76O5 and a molecular weight of 625.03 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate
PubChem CID131802506
Molecular FormulaC39H76O5
Molecular Weight625.03 g/mol
Exact Mass624.57
IUPAC Name[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C39H76O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-21-24-27-30-33-39(42)44-37(34-40)35-43-38(41)32-29-26-23-20-18-17-19-22-25-28-31-36(3)5-2/h36-37,40H,4-35H2,1-3H3/t36?,37-/m0/s1
InChIKeyYSONRLWYBXFRCL-RWXFGYRSSA-N
XLogP11.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.03
LogP ≤ 511.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131802265
[(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate
CID 131802363
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate
CID 131802465
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate
CID 131802895
[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate
CID 131802886
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate
CID 131802441
[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
CID 131802236
[(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131802398
[(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate
CID 131802771
[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate
CID 131805472
[(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-2-yl] docosanoate
CID 131774832
[(2S)-3-(14-methylhexadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate
CID 131775459

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate?
The IUPAC name of [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate (CID 131802506) is [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate?
The InChIKey is YSONRLWYBXFRCL-RWXFGYRSSA-N. The full InChI is InChI=1S/C39H76O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-21-24-27-30-33-39(42)44-37(34-40)35-43-38(41)32-29-26-23-20-18-17-19-22-25-28-31-36(3)5-2/h36-37,40H,4-35H2,1-3H3/t36?,37-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate?
[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate has a molecular weight of 625.03 g/mol, XLogP of 11.81, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate is sourced from PubChem (CID 131802506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).