[(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate

C25H50O4 — CID 87845035

IUPAC[(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCC
InChIInChI=1S/C25H50O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28-23-24(22-26)29-25(27)20-4-2/h24,26H,3-23H2,1-2H3/t24-/m0/s1
InChIKeyILLQHOCEKNYDMV-DEOSSOPVSA-N
MW414.67 g/mol
LogP6.97
Rot. Bonds23

About [(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate

[(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate (PubChem CID 87845035) has the molecular formula C25H50O4 and a molecular weight of 414.67 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate
PubChem CID87845035
Molecular FormulaC25H50O4
Molecular Weight414.67 g/mol
Exact Mass414.37
IUPAC Name[(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCC
InChIInChI=1S/C25H50O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28-23-24(22-26)29-25(27)20-4-2/h24,26H,3-23H2,1-2H3/t24-/m0/s1
InChIKeyILLQHOCEKNYDMV-DEOSSOPVSA-N
XLogP6.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate
CID 10367472
(1-dodecoxy-3-hydroxypropan-2-yl) decanoate
CID 86209450
(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate
CID 11102286
(1-heptadecoxy-3-hydroxypropan-2-yl) propanoate
CID 164503226
1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadecanoate
CID 59520968
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tetradecanoate
CID 59520994
[(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate
CID 59520981
(1-butanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138303271
(1-butanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 138308541
(1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
CID 164504582

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate?
The IUPAC name of [(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate (CID 87845035) is [(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate is CCCCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCC.
What is the InChIKey of [(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate?
The InChIKey is ILLQHOCEKNYDMV-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H50O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28-23-24(22-26)29-25(27)20-4-2/h24,26H,3-23H2,1-2H3/t24-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate?
[(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate has a molecular weight of 414.67 g/mol, XLogP of 6.97, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate is sourced from PubChem (CID 87845035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).