[2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate

C37H72O5 — CID 131800112

IUPAC[2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate
SMILESCC(C)CCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C37H72O5/c1-33(2)27-23-19-15-11-7-5-9-13-17-21-25-29-36(39)41-31-35(38)32-42-37(40)30-26-22-18-14-10-6-8-12-16-20-24-28-34(3)4/h33-35,38H,5-32H2,1-4H3
InChIKeySCEFOIXOVDCRCT-UHFFFAOYSA-N
MW596.98 g/mol
LogP10.89
Rot. Bonds32

About [2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate

[2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate (PubChem CID 131800112) has the molecular formula C37H72O5 and a molecular weight of 596.98 g/mol. Its IUPAC name is [2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate.

Molecular Properties

Compound Name[2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate
PubChem CID131800112
Molecular FormulaC37H72O5
Molecular Weight596.98 g/mol
Exact Mass596.54
IUPAC Name[2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate
SMILESCC(C)CCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C37H72O5/c1-33(2)27-23-19-15-11-7-5-9-13-17-21-25-29-36(39)41-31-35(38)32-42-37(40)30-26-22-18-14-10-6-8-12-16-20-24-28-34(3)4/h33-35,38H,5-32H2,1-4H3
InChIKeySCEFOIXOVDCRCT-UHFFFAOYSA-N
XLogP10.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.98
LogP ≤ 510.89
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)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
CID 131799652
[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate
CID 131799886
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
CID 131799718
[(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate
CID 131799782
[(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate
CID 131800846
[(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate
CID 131799984
[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800040
[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate
CID 131799441
[(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate
CID 131800490
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate
CID 131799650
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate
CID 131799710
[(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate
CID 131799774

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate?
The IUPAC name of [2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate (CID 131800112) is [2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate.
What is the SMILES notation for [2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate?
The canonical SMILES for [2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate is CC(C)CCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCC(C)C.
What is the InChIKey of [2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate?
The InChIKey is SCEFOIXOVDCRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O5/c1-33(2)27-23-19-15-11-7-5-9-13-17-21-25-29-36(39)41-31-35(38)32-42-37(40)30-26-22-18-14-10-6-8-12-16-20-24-28-34(3)4/h33-35,38H,5-32H2,1-4H3.
What are the key properties of [2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate?
[2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate has a molecular weight of 596.98 g/mol, XLogP of 10.89, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate is sourced from PubChem (CID 131800112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).