[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate

C32H62O5 — CID 131800040

IUPAC[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate
SMILESCC(C)CCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C32H62O5/c1-28(2)22-18-14-10-8-6-5-7-9-11-16-20-24-31(34)36-26-30(33)27-37-32(35)25-21-17-13-12-15-19-23-29(3)4/h28-30,33H,5-27H2,1-4H3/t30-/m0/s1
InChIKeyYKWPXVIWDWJKBP-PMERELPUSA-N
MW526.84 g/mol
LogP8.94
Rot. Bonds27

About [(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate

[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate (PubChem CID 131800040) has the molecular formula C32H62O5 and a molecular weight of 526.84 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate
PubChem CID131800040
Molecular FormulaC32H62O5
Molecular Weight526.84 g/mol
Exact Mass526.46
IUPAC Name[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate
SMILESCC(C)CCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C32H62O5/c1-28(2)22-18-14-10-8-6-5-7-9-11-16-20-24-31(34)36-26-30(33)27-37-32(35)25-21-17-13-12-15-19-23-29(3)4/h28-30,33H,5-27H2,1-4H3/t30-/m0/s1
InChIKeyYKWPXVIWDWJKBP-PMERELPUSA-N
XLogP8.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.84
LogP ≤ 58.94
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
[2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800112
[(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate
CID 131799984
[(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 [(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate?
The IUPAC name of [(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate (CID 131800040) is [(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate?
The canonical SMILES for [(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate is CC(C)CCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate?
The InChIKey is YKWPXVIWDWJKBP-PMERELPUSA-N. The full InChI is InChI=1S/C32H62O5/c1-28(2)22-18-14-10-8-6-5-7-9-11-16-20-24-31(34)36-26-30(33)27-37-32(35)25-21-17-13-12-15-19-23-29(3)4/h28-30,33H,5-27H2,1-4H3/t30-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate?
[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate has a molecular weight of 526.84 g/mol, XLogP of 8.94, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate is sourced from PubChem (CID 131800040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).