[(2S)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate

C33H64O5 — CID 131802465

IUPAC[(2S)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate
SMILESCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C33H64O5/c1-4-6-7-8-9-10-14-18-21-24-27-33(36)38-31(28-34)29-37-32(35)26-23-20-17-15-12-11-13-16-19-22-25-30(3)5-2/h30-31,34H,4-29H2,1-3H3/t30?,31-/m0/s1
InChIKeyZWAIZYXFIKYTQF-FLDQDSGZSA-N
MW540.87 g/mol
LogP9.47
Rot. Bonds29

About [(2S)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate

[(2S)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate (PubChem CID 131802465) has the molecular formula C33H64O5 and a molecular weight of 540.87 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate
PubChem CID131802465
Molecular FormulaC33H64O5
Molecular Weight540.87 g/mol
Exact Mass540.48
IUPAC Name[(2S)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate
SMILESCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C33H64O5/c1-4-6-7-8-9-10-14-18-21-24-27-33(36)38-31(28-34)29-37-32(35)26-23-20-17-15-12-11-13-16-19-22-25-30(3)5-2/h30-31,34H,4-29H2,1-3H3/t30?,31-/m0/s1
InChIKeyZWAIZYXFIKYTQF-FLDQDSGZSA-N
XLogP9.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.87
LogP ≤ 59.47
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)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131802265
[(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate
CID 131802363
[(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-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)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate?
The IUPAC name of [(2S)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate (CID 131802465) is [(2S)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate is CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate?
The InChIKey is ZWAIZYXFIKYTQF-FLDQDSGZSA-N. The full InChI is InChI=1S/C33H64O5/c1-4-6-7-8-9-10-14-18-21-24-27-33(36)38-31(28-34)29-37-32(35)26-23-20-17-15-12-11-13-16-19-22-25-30(3)5-2/h30-31,34H,4-29H2,1-3H3/t30?,31-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate?
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate has a molecular weight of 540.87 g/mol, XLogP of 9.47, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate is sourced from PubChem (CID 131802465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).