[(2R)-2-hexanoyloxy-3-hydroxypropyl] dodecanoate

C21H40O5 — CID 172877884

IUPAC[(2R)-2-hexanoyloxy-3-hydroxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC
InChIInChI=1S/C21H40O5/c1-3-5-7-8-9-10-11-12-14-15-20(23)25-18-19(17-22)26-21(24)16-13-6-4-2/h19,22H,3-18H2,1-2H3/t19-/m1/s1
InChIKeyLKEQYQVLRLTBIS-LJQANCHMSA-N
MW372.55 g/mol
LogP4.93
Rot. Bonds18

About [(2R)-2-hexanoyloxy-3-hydroxypropyl] dodecanoate

[(2R)-2-hexanoyloxy-3-hydroxypropyl] dodecanoate (PubChem CID 172877884) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is [(2R)-2-hexanoyloxy-3-hydroxypropyl] dodecanoate.

Molecular Properties

Compound Name[(2R)-2-hexanoyloxy-3-hydroxypropyl] dodecanoate
PubChem CID172877884
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name[(2R)-2-hexanoyloxy-3-hydroxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC
InChIInChI=1S/C21H40O5/c1-3-5-7-8-9-10-11-12-14-15-20(23)25-18-19(17-22)26-21(24)16-13-6-4-2/h19,22H,3-18H2,1-2H3/t19-/m1/s1
InChIKeyLKEQYQVLRLTBIS-LJQANCHMSA-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)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hexanoyloxy-3-hydroxypropyl] dodecanoate?
The IUPAC name of [(2R)-2-hexanoyloxy-3-hydroxypropyl] dodecanoate (CID 172877884) is [(2R)-2-hexanoyloxy-3-hydroxypropyl] dodecanoate.
What is the SMILES notation for [(2R)-2-hexanoyloxy-3-hydroxypropyl] dodecanoate?
The canonical SMILES for [(2R)-2-hexanoyloxy-3-hydroxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC.
What is the InChIKey of [(2R)-2-hexanoyloxy-3-hydroxypropyl] dodecanoate?
The InChIKey is LKEQYQVLRLTBIS-LJQANCHMSA-N. The full InChI is InChI=1S/C21H40O5/c1-3-5-7-8-9-10-11-12-14-15-20(23)25-18-19(17-22)26-21(24)16-13-6-4-2/h19,22H,3-18H2,1-2H3/t19-/m1/s1.
What are the key properties of [(2R)-2-hexanoyloxy-3-hydroxypropyl] dodecanoate?
[(2R)-2-hexanoyloxy-3-hydroxypropyl] dodecanoate 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 [(2R)-2-hexanoyloxy-3-hydroxypropyl] dodecanoate is sourced from PubChem (CID 172877884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).