[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate

C41H80O5 — CID 131802313

IUPAC[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C41H80O5/c1-37(2)31-27-23-19-15-13-11-9-7-5-6-8-10-12-14-16-22-26-30-34-41(44)46-39(35-42)36-45-40(43)33-29-25-21-18-17-20-24-28-32-38(3)4/h37-39,42H,5-36H2,1-4H3/t39-/m0/s1
InChIKeyHETIZNJMJGMMLA-KDXMTYKHSA-N
MW653.09 g/mol
LogP12.45
Rot. Bonds36

About [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate

[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate (PubChem CID 131802313) has the molecular formula C41H80O5 and a molecular weight of 653.09 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate
PubChem CID131802313
Molecular FormulaC41H80O5
Molecular Weight653.09 g/mol
Exact Mass652.60
IUPAC Name[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C41H80O5/c1-37(2)31-27-23-19-15-13-11-9-7-5-6-8-10-12-14-16-22-26-30-34-41(44)46-39(35-42)36-45-40(43)33-29-25-21-18-17-20-24-28-32-38(3)4/h37-39,42H,5-36H2,1-4H3/t39-/m0/s1
InChIKeyHETIZNJMJGMMLA-KDXMTYKHSA-N
XLogP12.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.09
LogP ≤ 512.45
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

bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate
CID 139033584
[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131802823
[(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate
CID 131802507
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate
CID 131802149
[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate
CID 131802831
[3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate
CID 54553828
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 11-methyldodecanoate
CID 131802145
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate
CID 131802169
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate
CID 131802551
[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate
CID 131802277
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate
CID 131802370
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
CID 131802446

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate?
The IUPAC name of [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate (CID 131802313) is [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate is CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate?
The InChIKey is HETIZNJMJGMMLA-KDXMTYKHSA-N. The full InChI is InChI=1S/C41H80O5/c1-37(2)31-27-23-19-15-13-11-9-7-5-6-8-10-12-14-16-22-26-30-34-41(44)46-39(35-42)36-45-40(43)33-29-25-21-18-17-20-24-28-32-38(3)4/h37-39,42H,5-36H2,1-4H3/t39-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate?
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate has a molecular weight of 653.09 g/mol, XLogP of 12.45, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate is sourced from PubChem (CID 131802313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).