[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate

C30H58O5 — CID 131802277

IUPAC[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate
SMILESCC(C)CCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC(C)C
InChIInChI=1S/C30H58O5/c1-26(2)20-16-12-8-5-6-10-14-18-22-29(32)34-25-28(24-31)35-30(33)23-19-15-11-7-9-13-17-21-27(3)4/h26-28,31H,5-25H2,1-4H3/t28-/m0/s1
InChIKeyBGQHQVHHXIYSEA-NDEPHWFRSA-N
MW498.79 g/mol
LogP8.16
Rot. Bonds25

About [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate

[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate (PubChem CID 131802277) has the molecular formula C30H58O5 and a molecular weight of 498.79 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate
PubChem CID131802277
Molecular FormulaC30H58O5
Molecular Weight498.79 g/mol
Exact Mass498.43
IUPAC Name[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate
SMILESCC(C)CCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC(C)C
InChIInChI=1S/C30H58O5/c1-26(2)20-16-12-8-5-6-10-14-18-22-29(32)34-25-28(24-31)35-30(33)23-19-15-11-7-9-13-17-21-27(3)4/h26-28,31H,5-25H2,1-4H3/t28-/m0/s1
InChIKeyBGQHQVHHXIYSEA-NDEPHWFRSA-N
XLogP8.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.79
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate with MolForge

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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-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate
CID 131802313
[(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)-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)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate?
The IUPAC name of [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate (CID 131802277) is [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate is CC(C)CCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate?
The InChIKey is BGQHQVHHXIYSEA-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H58O5/c1-26(2)20-16-12-8-5-6-10-14-18-22-29(32)34-25-28(24-31)35-30(33)23-19-15-11-7-9-13-17-21-27(3)4/h26-28,31H,5-25H2,1-4H3/t28-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate?
[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate has a molecular weight of 498.79 g/mol, XLogP of 8.16, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate is sourced from PubChem (CID 131802277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).