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

C32H62O5 — CID 138308541

IUPAC(1-butanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCC
InChIInChI=1S/C32H62O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-32(35)37-30(28-33)29-36-31(34)26-4-2/h30,33H,3-29H2,1-2H3
InChIKeyYTRYLILKBYPUKA-UHFFFAOYSA-N
MW526.84 g/mol
LogP9.23
Rot. Bonds29

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

(1-butanoyloxy-3-hydroxypropan-2-yl) pentacosanoate (PubChem CID 138308541) has the molecular formula C32H62O5 and a molecular weight of 526.84 g/mol. Its IUPAC name is (1-butanoyloxy-3-hydroxypropan-2-yl) pentacosanoate.

Molecular Properties

Compound Name(1-butanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
PubChem CID138308541
Molecular FormulaC32H62O5
Molecular Weight526.84 g/mol
Exact Mass526.46
IUPAC Name(1-butanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCC
InChIInChI=1S/C32H62O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-32(35)37-30(28-33)29-36-31(34)26-4-2/h30,33H,3-29H2,1-2H3
InChIKeyYTRYLILKBYPUKA-UHFFFAOYSA-N
XLogP9.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.84
LogP ≤ 59.23
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) icosanoate
CID 138303271
[(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
(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(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) pentacosanoate?
The IUPAC name of (1-butanoyloxy-3-hydroxypropan-2-yl) pentacosanoate (CID 138308541) is (1-butanoyloxy-3-hydroxypropan-2-yl) pentacosanoate.
What is the SMILES notation for (1-butanoyloxy-3-hydroxypropan-2-yl) pentacosanoate?
The canonical SMILES for (1-butanoyloxy-3-hydroxypropan-2-yl) pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCC.
What is the InChIKey of (1-butanoyloxy-3-hydroxypropan-2-yl) pentacosanoate?
The InChIKey is YTRYLILKBYPUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-32(35)37-30(28-33)29-36-31(34)26-4-2/h30,33H,3-29H2,1-2H3.
What are the key properties of (1-butanoyloxy-3-hydroxypropan-2-yl) pentacosanoate?
(1-butanoyloxy-3-hydroxypropan-2-yl) pentacosanoate has a molecular weight of 526.84 g/mol, XLogP of 9.23, 29 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) pentacosanoate is sourced from PubChem (CID 138308541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).