[(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate

C39H76O5 — CID 131802614

IUPAC[(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate
SMILESCCC(C)CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C39H76O5/c1-5-36(4)30-26-22-18-14-11-12-16-20-24-28-32-39(42)44-37(33-40)34-43-38(41)31-27-23-19-15-10-8-6-7-9-13-17-21-25-29-35(2)3/h35-37,40H,5-34H2,1-4H3/t36?,37-/m0/s1
InChIKeyFGDJOXWNBFIKDZ-RWXFGYRSSA-N
MW625.03 g/mol
LogP11.67
Rot. Bonds34

About [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate

[(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate (PubChem CID 131802614) has the molecular formula C39H76O5 and a molecular weight of 625.03 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate
PubChem CID131802614
Molecular FormulaC39H76O5
Molecular Weight625.03 g/mol
Exact Mass624.57
IUPAC Name[(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate
SMILESCCC(C)CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C39H76O5/c1-5-36(4)30-26-22-18-14-11-12-16-20-24-28-32-39(42)44-37(33-40)34-43-38(41)31-27-23-19-15-10-8-6-7-9-13-17-21-25-29-35(2)3/h35-37,40H,5-34H2,1-4H3/t36?,37-/m0/s1
InChIKeyFGDJOXWNBFIKDZ-RWXFGYRSSA-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

[(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate
CID 131802733
[(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate
CID 131802888
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate
CID 131802880
[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate
CID 131802240
[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 15-methylhexadecanoate
CID 131802227
[(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate
CID 131802353
[(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131802398
[(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate
CID 131802771
[(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 15-methylhexadecanoate
CID 131810270
[(2S)-3-(11-methyldodecanoyloxy)-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate
CID 131777251
[(2S)-1-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 14-methylhexadecanoate
CID 131814607
[(2R)-1-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131809010

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate?
The IUPAC name of [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate (CID 131802614) is [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate is CCC(C)CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate?
The InChIKey is FGDJOXWNBFIKDZ-RWXFGYRSSA-N. The full InChI is InChI=1S/C39H76O5/c1-5-36(4)30-26-22-18-14-11-12-16-20-24-28-32-39(42)44-37(33-40)34-43-38(41)31-27-23-19-15-10-8-6-7-9-13-17-21-25-29-35(2)3/h35-37,40H,5-34H2,1-4H3/t36?,37-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate?
[(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] 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)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate is sourced from PubChem (CID 131802614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).