[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate

C39H76O5 — CID 131800259

IUPAC[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C39H76O5/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-38(41)43-34-37(40)35-44-39(42)33-30-27-24-21-18-15-14-16-19-22-25-28-31-36(2)3/h36-37,40H,4-35H2,1-3H3/t37-/m1/s1
InChIKeyJZJPJLZHAMWFOH-DIPNUNPCSA-N
MW625.03 g/mol
LogP11.81
Rot. Bonds35

About [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate

[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate (PubChem CID 131800259) has the molecular formula C39H76O5 and a molecular weight of 625.03 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate
PubChem CID131800259
Molecular FormulaC39H76O5
Molecular Weight625.03 g/mol
Exact Mass624.57
IUPAC Name[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C39H76O5/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-38(41)43-34-37(40)35-44-39(42)33-30-27-24-21-18-15-14-16-19-22-25-28-31-36(2)3/h36-37,40H,4-35H2,1-3H3/t37-/m1/s1
InChIKeyJZJPJLZHAMWFOH-DIPNUNPCSA-N
XLogP11.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.03
LogP ≤ 511.81
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

[(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate
CID 131799774
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate
CID 131799710
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate
CID 131799650
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 16-methylheptadecanoate
CID 131800206
[(2R)-2-hydroxy-3-octanoyloxypropyl] 13-methyltetradecanoate
CID 131799750
[(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] nonadecanoate
CID 131800368
[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] icosanoate
CID 131800386
[(2S)-2-hydroxy-3-tridecanoyloxypropyl] 22-methyltricosanoate
CID 131799633
[(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] icosanoate
CID 131800481
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] icosanoate
CID 131799716
[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] dodecanoate
CID 131799354
[(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate
CID 131800490

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate?
The IUPAC name of [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate (CID 131800259) is [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate?
The canonical SMILES for [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate?
The InChIKey is JZJPJLZHAMWFOH-DIPNUNPCSA-N. The full InChI is InChI=1S/C39H76O5/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-38(41)43-34-37(40)35-44-39(42)33-30-27-24-21-18-15-14-16-19-22-25-28-31-36(2)3/h36-37,40H,4-35H2,1-3H3/t37-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate?
[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate has a molecular weight of 625.03 g/mol, XLogP of 11.81, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate is sourced from PubChem (CID 131800259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).