[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate

C36H70O5 — CID 131799710

IUPAC[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C36H70O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-35(38)40-31-34(37)32-41-36(39)30-27-24-21-18-17-19-22-25-28-33(2)3/h33-34,37H,4-32H2,1-3H3/t34-/m1/s1
InChIKeyYTBCTDFPKQXYKB-UUWRZZSWSA-N
MW582.95 g/mol
LogP10.64
Rot. Bonds32

About [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate

[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate (PubChem CID 131799710) has the molecular formula C36H70O5 and a molecular weight of 582.95 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate
PubChem CID131799710
Molecular FormulaC36H70O5
Molecular Weight582.95 g/mol
Exact Mass582.52
IUPAC Name[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C36H70O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-35(38)40-31-34(37)32-41-36(39)30-27-24-21-18-17-19-22-25-28-33(2)3/h33-34,37H,4-32H2,1-3H3/t34-/m1/s1
InChIKeyYTBCTDFPKQXYKB-UUWRZZSWSA-N
XLogP10.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.95
LogP ≤ 510.64
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)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate
CID 131799650
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 16-methylheptadecanoate
CID 131800206
[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate
CID 131800259
[(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-(12-methyltridecanoyloxy)propyl] nonadecanoate?
The IUPAC name of [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate (CID 131799710) is [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate?
The canonical SMILES for [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate?
The InChIKey is YTBCTDFPKQXYKB-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H70O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-35(38)40-31-34(37)32-41-36(39)30-27-24-21-18-17-19-22-25-28-33(2)3/h33-34,37H,4-32H2,1-3H3/t34-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate?
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate has a molecular weight of 582.95 g/mol, XLogP of 10.64, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate is sourced from PubChem (CID 131799710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).