[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate

C21H40O5 — CID 154815628

IUPAC[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
SMILESCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC
InChIInChI=1S/C21H40O5/c1-3-5-7-9-10-11-12-14-16-21(24)26-19(17-22)18-25-20(23)15-13-8-6-4-2/h19,22H,3-18H2,1-2H3/t19-/m0/s1
InChIKeyUNCVXIVFCZRCIM-IBGZPJMESA-N
MW372.55 g/mol
LogP4.93
Rot. Bonds18

About [(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate

[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate (PubChem CID 154815628) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is [(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate.

Molecular Properties

Compound Name[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
PubChem CID154815628
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
SMILESCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC
InChIInChI=1S/C21H40O5/c1-3-5-7-9-10-11-12-14-16-21(24)26-19(17-22)18-25-20(23)15-13-8-6-4-2/h19,22H,3-18H2,1-2H3/t19-/m0/s1
InChIKeyUNCVXIVFCZRCIM-IBGZPJMESA-N
XLogP4.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.93
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

(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-3-hydroxy-2-undecanoyloxypropyl] nonadecanoate
CID 134724222
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate;(2-hexadecanoyloxy-3-hydroxypropyl) hexadecanoate;(3-hydroxy-2-pentadecanoyloxypropyl) pentadecanoate
CID 159129570
(1-heptanoyloxy-3-hydroxypropan-2-yl) heptadecanoate
CID 138262218
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805
(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 132995026
[(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate
CID 91265206

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate?
The IUPAC name of [(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate (CID 154815628) is [(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate.
What is the SMILES notation for [(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate?
The canonical SMILES for [(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate is CCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC.
What is the InChIKey of [(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate?
The InChIKey is UNCVXIVFCZRCIM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H40O5/c1-3-5-7-9-10-11-12-14-16-21(24)26-19(17-22)18-25-20(23)15-13-8-6-4-2/h19,22H,3-18H2,1-2H3/t19-/m0/s1.
What are the key properties of [(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate?
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate has a molecular weight of 372.55 g/mol, XLogP of 4.93, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate is sourced from PubChem (CID 154815628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).