[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate

C35H68O5 — CID 644078

IUPAC[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1
InChIKeyJEJLGIQLPYYGEE-XIFFEERXSA-N
MW568.92 g/mol
LogP10.40
Rot. Bonds32

About [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate

[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate (PubChem CID 644078) has the molecular formula C35H68O5 and a molecular weight of 568.92 g/mol. Its IUPAC name is [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate
PubChem CID644078
Molecular FormulaC35H68O5
Molecular Weight568.92 g/mol
Exact Mass568.51
IUPAC Name[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1
InChIKeyJEJLGIQLPYYGEE-XIFFEERXSA-N
XLogP10.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.92
LogP ≤ 510.40
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate?
The IUPAC name of [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate (CID 644078) is [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate.
What is the SMILES notation for [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate?
The canonical SMILES for [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate?
The InChIKey is JEJLGIQLPYYGEE-XIFFEERXSA-N. The full InChI is InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1.
What are the key properties of [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate?
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate has a molecular weight of 568.92 g/mol, XLogP of 10.40, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate is sourced from PubChem (CID 644078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).