(1-decanoyloxy-3-hydroxypropan-2-yl) tetracosanoate

C37H72O5 — CID 132994971

IUPAC(1-decanoyloxy-3-hydroxypropan-2-yl) tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCC
InChIInChI=1S/C37H72O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-10-8-6-4-2/h35,38H,3-34H2,1-2H3
InChIKeyGZRJSVXIUFXNGQ-UHFFFAOYSA-N
MW596.98 g/mol
LogP11.18
Rot. Bonds34

About (1-decanoyloxy-3-hydroxypropan-2-yl) tetracosanoate

(1-decanoyloxy-3-hydroxypropan-2-yl) tetracosanoate (PubChem CID 132994971) has the molecular formula C37H72O5 and a molecular weight of 596.98 g/mol. Its IUPAC name is (1-decanoyloxy-3-hydroxypropan-2-yl) tetracosanoate.

Molecular Properties

Compound Name(1-decanoyloxy-3-hydroxypropan-2-yl) tetracosanoate
PubChem CID132994971
Molecular FormulaC37H72O5
Molecular Weight596.98 g/mol
Exact Mass596.54
IUPAC Name(1-decanoyloxy-3-hydroxypropan-2-yl) tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCC
InChIInChI=1S/C37H72O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-10-8-6-4-2/h35,38H,3-34H2,1-2H3
InChIKeyGZRJSVXIUFXNGQ-UHFFFAOYSA-N
XLogP11.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.98
LogP ≤ 511.18
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 (1-decanoyloxy-3-hydroxypropan-2-yl) tetracosanoate?
The IUPAC name of (1-decanoyloxy-3-hydroxypropan-2-yl) tetracosanoate (CID 132994971) is (1-decanoyloxy-3-hydroxypropan-2-yl) tetracosanoate.
What is the SMILES notation for (1-decanoyloxy-3-hydroxypropan-2-yl) tetracosanoate?
The canonical SMILES for (1-decanoyloxy-3-hydroxypropan-2-yl) tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCC.
What is the InChIKey of (1-decanoyloxy-3-hydroxypropan-2-yl) tetracosanoate?
The InChIKey is GZRJSVXIUFXNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-10-8-6-4-2/h35,38H,3-34H2,1-2H3.
What are the key properties of (1-decanoyloxy-3-hydroxypropan-2-yl) tetracosanoate?
(1-decanoyloxy-3-hydroxypropan-2-yl) tetracosanoate has a molecular weight of 596.98 g/mol, XLogP of 11.18, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-decanoyloxy-3-hydroxypropan-2-yl) tetracosanoate is sourced from PubChem (CID 132994971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).