[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate

C29H56O5 — CID 131799494

IUPAC[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C29H56O5/c1-4-6-7-8-9-10-11-12-16-19-22-28(31)33-24-27(30)25-34-29(32)23-20-17-14-13-15-18-21-26(3)5-2/h26-27,30H,4-25H2,1-3H3/t26?,27-/m1/s1
InChIKeyYSGYAIIUOHNKLY-SSYAZFEXSA-N
MW484.76 g/mol
LogP7.91
Rot. Bonds25

About [(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate

[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate (PubChem CID 131799494) has the molecular formula C29H56O5 and a molecular weight of 484.76 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate
PubChem CID131799494
Molecular FormulaC29H56O5
Molecular Weight484.76 g/mol
Exact Mass484.41
IUPAC Name[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C29H56O5/c1-4-6-7-8-9-10-11-12-16-19-22-28(31)33-24-27(30)25-34-29(32)23-20-17-14-13-15-18-21-26(3)5-2/h26-27,30H,4-25H2,1-3H3/t26?,27-/m1/s1
InChIKeyYSGYAIIUOHNKLY-SSYAZFEXSA-N
XLogP7.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.76
LogP ≤ 57.91
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-pentadecanoyloxypropyl] 14-methylhexadecanoate
CID 131800082
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate
CID 131800330
[(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate
CID 131799700
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] hexadecanoate
CID 131799820
[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate
CID 131800137
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate
CID 131799914
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate
CID 131800571
[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate
CID 131799549
[(2S)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] 18-methylnonadecanoate
CID 131800477
[(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800080
[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 14-methylhexadecanoate
CID 131799403
[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate
CID 131800396

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate?
The IUPAC name of [(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate (CID 131799494) is [(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate?
The canonical SMILES for [(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate is CCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCC(C)CC.
What is the InChIKey of [(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate?
The InChIKey is YSGYAIIUOHNKLY-SSYAZFEXSA-N. The full InChI is InChI=1S/C29H56O5/c1-4-6-7-8-9-10-11-12-16-19-22-28(31)33-24-27(30)25-34-29(32)23-20-17-14-13-15-18-21-26(3)5-2/h26-27,30H,4-25H2,1-3H3/t26?,27-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate?
[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate has a molecular weight of 484.76 g/mol, XLogP of 7.91, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate is sourced from PubChem (CID 131799494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).