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

C37H72O5 — CID 131799716

IUPAC[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C37H72O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-36(39)41-32-35(38)33-42-37(40)31-28-25-22-19-18-20-23-26-29-34(2)3/h34-35,38H,4-33H2,1-3H3/t35-/m1/s1
InChIKeyPIBMOKJKJUDHJL-PGUFJCEWSA-N
MW596.98 g/mol
LogP11.03
Rot. Bonds33

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

[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] icosanoate (PubChem CID 131799716) has the molecular formula C37H72O5 and a molecular weight of 596.98 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] icosanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] icosanoate
PubChem CID131799716
Molecular FormulaC37H72O5
Molecular Weight596.98 g/mol
Exact Mass596.54
IUPAC Name[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C37H72O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-36(39)41-32-35(38)33-42-37(40)31-28-25-22-19-18-20-23-26-29-34(2)3/h34-35,38H,4-33H2,1-3H3/t35-/m1/s1
InChIKeyPIBMOKJKJUDHJL-PGUFJCEWSA-N
XLogP11.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.98
LogP ≤ 511.03
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-(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-(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] icosanoate?
The IUPAC name of [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] icosanoate (CID 131799716) is [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] icosanoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] icosanoate?
The canonical SMILES for [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] icosanoate?
The InChIKey is PIBMOKJKJUDHJL-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H72O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-36(39)41-32-35(38)33-42-37(40)31-28-25-22-19-18-20-23-26-29-34(2)3/h34-35,38H,4-33H2,1-3H3/t35-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] icosanoate?
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] icosanoate has a molecular weight of 596.98 g/mol, XLogP of 11.03, 33 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] icosanoate is sourced from PubChem (CID 131799716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).