[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate

C40H78O5 — CID 131802441

IUPAC[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C40H78O5/c1-4-6-7-8-9-10-11-14-18-21-24-27-30-33-39(42)44-36-38(35-41)45-40(43)34-31-28-25-22-19-16-13-12-15-17-20-23-26-29-32-37(3)5-2/h37-38,41H,4-36H2,1-3H3/t37?,38-/m0/s1
InChIKeyGXWFIVMFKDLUDP-OALPUDEUSA-N
MW639.06 g/mol
LogP12.20
Rot. Bonds36

About [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate

[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate (PubChem CID 131802441) has the molecular formula C40H78O5 and a molecular weight of 639.06 g/mol. Its IUPAC name is [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate.

Molecular Properties

Compound Name[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate
PubChem CID131802441
Molecular FormulaC40H78O5
Molecular Weight639.06 g/mol
Exact Mass638.58
IUPAC Name[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C40H78O5/c1-4-6-7-8-9-10-11-14-18-21-24-27-30-33-39(42)44-36-38(35-41)45-40(43)34-31-28-25-22-19-16-13-12-15-17-20-23-26-29-32-37(3)5-2/h37-38,41H,4-36H2,1-3H3/t37?,38-/m0/s1
InChIKeyGXWFIVMFKDLUDP-OALPUDEUSA-N
XLogP12.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.06
LogP ≤ 512.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate 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)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate
CID 131802506
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate
CID 131802895
[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate
CID 131802886
[(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-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate?
The IUPAC name of [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate (CID 131802441) is [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate.
What is the SMILES notation for [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate?
The canonical SMILES for [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate?
The InChIKey is GXWFIVMFKDLUDP-OALPUDEUSA-N. The full InChI is InChI=1S/C40H78O5/c1-4-6-7-8-9-10-11-14-18-21-24-27-30-33-39(42)44-36-38(35-41)45-40(43)34-31-28-25-22-19-16-13-12-15-17-20-23-26-29-32-37(3)5-2/h37-38,41H,4-36H2,1-3H3/t37?,38-/m0/s1.
What are the key properties of [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate?
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate has a molecular weight of 639.06 g/mol, XLogP of 12.20, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate is sourced from PubChem (CID 131802441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).