[(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate

C20H40O5 — CID 59520981

IUPAC[(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COCO
InChIInChI=1S/C20H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)25-19(16-21)17-24-18-22/h19,21-22H,2-18H2,1H3/t19-/m0/s1
InChIKeyBROJEDAIJUHYFN-IBGZPJMESA-N
MW360.54 g/mol
LogP4.34
Rot. Bonds19

About [(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate

[(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate (PubChem CID 59520981) has the molecular formula C20H40O5 and a molecular weight of 360.54 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate
PubChem CID59520981
Molecular FormulaC20H40O5
Molecular Weight360.54 g/mol
Exact Mass360.29
IUPAC Name[(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COCO
InChIInChI=1S/C20H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)25-19(16-21)17-24-18-22/h19,21-22H,2-18H2,1H3/t19-/m0/s1
InChIKeyBROJEDAIJUHYFN-IBGZPJMESA-N
XLogP4.34
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadecanoate
CID 59520968
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tetradecanoate
CID 59520994
(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
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tetracosanoate
CID 53478055
(1-hydroxy-3-octanoyloxypropan-2-yl) hexadecanoate
CID 54561107
[(2R)-2-hexanoyloxy-3-hydroxypropyl] hexadecanoate
CID 102241537
(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate?
The IUPAC name of [(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate (CID 59520981) is [(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COCO.
What is the InChIKey of [(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate?
The InChIKey is BROJEDAIJUHYFN-IBGZPJMESA-N. The full InChI is InChI=1S/C20H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)25-19(16-21)17-24-18-22/h19,21-22H,2-18H2,1H3/t19-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate?
[(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate has a molecular weight of 360.54 g/mol, XLogP of 4.34, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate is sourced from PubChem (CID 59520981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).