[(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate

C39H76O5 — CID 131802507

IUPAC[(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate
SMILESCC(C)CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C39H76O5/c1-35(2)29-25-21-17-13-9-6-5-7-11-16-20-24-28-32-39(42)44-37(33-40)34-43-38(41)31-27-23-19-15-12-8-10-14-18-22-26-30-36(3)4/h35-37,40H,5-34H2,1-4H3/t37-/m0/s1
InChIKeyBWUDBSLPKQDOQX-QNGWXLTQSA-N
MW625.03 g/mol
LogP11.67
Rot. Bonds34

About [(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate

[(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate (PubChem CID 131802507) has the molecular formula C39H76O5 and a molecular weight of 625.03 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate
PubChem CID131802507
Molecular FormulaC39H76O5
Molecular Weight625.03 g/mol
Exact Mass624.57
IUPAC Name[(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate
SMILESCC(C)CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C39H76O5/c1-35(2)29-25-21-17-13-9-6-5-7-11-16-20-24-28-32-39(42)44-37(33-40)34-43-38(41)31-27-23-19-15-12-8-10-14-18-22-26-30-36(3)4/h35-37,40H,5-34H2,1-4H3/t37-/m0/s1
InChIKeyBWUDBSLPKQDOQX-QNGWXLTQSA-N
XLogP11.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.03
LogP ≤ 511.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate
CID 139033584
[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131802823
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate
CID 131802313
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate
CID 131802149
[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate
CID 131802831
[3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate
CID 54553828
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 11-methyldodecanoate
CID 131802145
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate
CID 131802169
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate
CID 131802551
[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate
CID 131802277
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate
CID 131802370
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
CID 131802446

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate?
The IUPAC name of [(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate (CID 131802507) is [(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate is CC(C)CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate?
The InChIKey is BWUDBSLPKQDOQX-QNGWXLTQSA-N. The full InChI is InChI=1S/C39H76O5/c1-35(2)29-25-21-17-13-9-6-5-7-11-16-20-24-28-32-39(42)44-37(33-40)34-43-38(41)31-27-23-19-15-12-8-10-14-18-22-26-30-36(3)4/h35-37,40H,5-34H2,1-4H3/t37-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate?
[(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate has a molecular weight of 625.03 g/mol, XLogP of 11.67, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate is sourced from PubChem (CID 131802507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).