[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 10-methylundecanoate

C23H44O5 — CID 131802084

IUPAC[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 10-methylundecanoate
SMILESCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C23H44O5/c1-4-5-6-9-13-16-22(25)27-19-21(18-24)28-23(26)17-14-11-8-7-10-12-15-20(2)3/h20-21,24H,4-19H2,1-3H3/t21-/m0/s1
InChIKeyYOOKUAPBKLVNFX-NRFANRHFSA-N
MW400.60 g/mol
LogP5.57
Rot. Bonds19

About [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 10-methylundecanoate

[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 10-methylundecanoate (PubChem CID 131802084) has the molecular formula C23H44O5 and a molecular weight of 400.60 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 10-methylundecanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 10-methylundecanoate
PubChem CID131802084
Molecular FormulaC23H44O5
Molecular Weight400.60 g/mol
Exact Mass400.32
IUPAC Name[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 10-methylundecanoate
SMILESCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C23H44O5/c1-4-5-6-9-13-16-22(25)27-19-21(18-24)28-23(26)17-14-11-8-7-10-12-15-20(2)3/h20-21,24H,4-19H2,1-3H3/t21-/m0/s1
InChIKeyYOOKUAPBKLVNFX-NRFANRHFSA-N
XLogP5.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.57
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 10-methylundecanoate?
The IUPAC name of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 10-methylundecanoate (CID 131802084) is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 10-methylundecanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 10-methylundecanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 10-methylundecanoate is CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 10-methylundecanoate?
The InChIKey is YOOKUAPBKLVNFX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H44O5/c1-4-5-6-9-13-16-22(25)27-19-21(18-24)28-23(26)17-14-11-8-7-10-12-15-20(2)3/h20-21,24H,4-19H2,1-3H3/t21-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 10-methylundecanoate?
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 10-methylundecanoate has a molecular weight of 400.60 g/mol, XLogP of 5.57, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 10-methylundecanoate is sourced from PubChem (CID 131802084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).