[(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate

C31H60O5 — CID 131799782

IUPAC[(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate
SMILESCC(C)CCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCC(C)C
InChIInChI=1S/C31H60O5/c1-27(2)21-17-13-9-6-5-7-11-15-19-23-30(33)35-25-29(32)26-36-31(34)24-20-16-12-8-10-14-18-22-28(3)4/h27-29,32H,5-26H2,1-4H3/t29-/m0/s1
InChIKeyXBAKUZXPWGFYQR-LJAQVGFWSA-N
MW512.82 g/mol
LogP8.55
Rot. Bonds26

About [(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate

[(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate (PubChem CID 131799782) has the molecular formula C31H60O5 and a molecular weight of 512.82 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate
PubChem CID131799782
Molecular FormulaC31H60O5
Molecular Weight512.82 g/mol
Exact Mass512.44
IUPAC Name[(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate
SMILESCC(C)CCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCC(C)C
InChIInChI=1S/C31H60O5/c1-27(2)21-17-13-9-6-5-7-11-15-19-23-30(33)35-25-29(32)26-36-31(34)24-20-16-12-8-10-14-18-22-28(3)4/h27-29,32H,5-26H2,1-4H3/t29-/m0/s1
InChIKeyXBAKUZXPWGFYQR-LJAQVGFWSA-N
XLogP8.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.82
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate with MolForge

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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-(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
[(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 [(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate?
The IUPAC name of [(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate (CID 131799782) is [(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate?
The canonical SMILES for [(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate is CC(C)CCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate?
The InChIKey is XBAKUZXPWGFYQR-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H60O5/c1-27(2)21-17-13-9-6-5-7-11-15-19-23-30(33)35-25-29(32)26-36-31(34)24-20-16-12-8-10-14-18-22-28(3)4/h27-29,32H,5-26H2,1-4H3/t29-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate?
[(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate has a molecular weight of 512.82 g/mol, XLogP of 8.55, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate is sourced from PubChem (CID 131799782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).