(1-butanoyloxy-3-hydroxypropan-2-yl) icosanoate

C27H52O5 — CID 138303271

IUPAC(1-butanoyloxy-3-hydroxypropan-2-yl) icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCC
InChIInChI=1S/C27H52O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(30)32-25(23-28)24-31-26(29)21-4-2/h25,28H,3-24H2,1-2H3
InChIKeyYDAWUUFMYJSLHE-UHFFFAOYSA-N
MW456.71 g/mol
LogP7.28
Rot. Bonds24

About (1-butanoyloxy-3-hydroxypropan-2-yl) icosanoate

(1-butanoyloxy-3-hydroxypropan-2-yl) icosanoate (PubChem CID 138303271) has the molecular formula C27H52O5 and a molecular weight of 456.71 g/mol. Its IUPAC name is (1-butanoyloxy-3-hydroxypropan-2-yl) icosanoate.

Molecular Properties

Compound Name(1-butanoyloxy-3-hydroxypropan-2-yl) icosanoate
PubChem CID138303271
Molecular FormulaC27H52O5
Molecular Weight456.71 g/mol
Exact Mass456.38
IUPAC Name(1-butanoyloxy-3-hydroxypropan-2-yl) icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCC
InChIInChI=1S/C27H52O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(30)32-25(23-28)24-31-26(29)21-4-2/h25,28H,3-24H2,1-2H3
InChIKeyYDAWUUFMYJSLHE-UHFFFAOYSA-N
XLogP7.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 57.28
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-butanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 138308541
[(2R)-2-hexanoyloxy-3-hydroxypropyl] dodecanoate
CID 172877884
[(2S)-3-hydroxy-2-octanoyloxypropyl] nonadecanoate
CID 131802584
[(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

Frequently Asked Questions

What is the IUPAC name of (1-butanoyloxy-3-hydroxypropan-2-yl) icosanoate?
The IUPAC name of (1-butanoyloxy-3-hydroxypropan-2-yl) icosanoate (CID 138303271) is (1-butanoyloxy-3-hydroxypropan-2-yl) icosanoate.
What is the SMILES notation for (1-butanoyloxy-3-hydroxypropan-2-yl) icosanoate?
The canonical SMILES for (1-butanoyloxy-3-hydroxypropan-2-yl) icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCC.
What is the InChIKey of (1-butanoyloxy-3-hydroxypropan-2-yl) icosanoate?
The InChIKey is YDAWUUFMYJSLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(30)32-25(23-28)24-31-26(29)21-4-2/h25,28H,3-24H2,1-2H3.
What are the key properties of (1-butanoyloxy-3-hydroxypropan-2-yl) icosanoate?
(1-butanoyloxy-3-hydroxypropan-2-yl) icosanoate has a molecular weight of 456.71 g/mol, XLogP of 7.28, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butanoyloxy-3-hydroxypropan-2-yl) icosanoate is sourced from PubChem (CID 138303271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).