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

C25H48O5 — CID 102241537

IUPAC[(2R)-2-hexanoyloxy-3-hydroxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC
InChIInChI=1S/C25H48O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-24(27)29-22-23(21-26)30-25(28)20-17-6-4-2/h23,26H,3-22H2,1-2H3/t23-/m1/s1
InChIKeyXKSZFHIOBILSKS-HSZRJFAPSA-N
MW428.65 g/mol
LogP6.50
Rot. Bonds22

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

[(2R)-2-hexanoyloxy-3-hydroxypropyl] hexadecanoate (PubChem CID 102241537) has the molecular formula C25H48O5 and a molecular weight of 428.65 g/mol. Its IUPAC name is [(2R)-2-hexanoyloxy-3-hydroxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-2-hexanoyloxy-3-hydroxypropyl] hexadecanoate
PubChem CID102241537
Molecular FormulaC25H48O5
Molecular Weight428.65 g/mol
Exact Mass428.35
IUPAC Name[(2R)-2-hexanoyloxy-3-hydroxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC
InChIInChI=1S/C25H48O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-24(27)29-22-23(21-26)30-25(28)20-17-6-4-2/h23,26H,3-22H2,1-2H3/t23-/m1/s1
InChIKeyXKSZFHIOBILSKS-HSZRJFAPSA-N
XLogP6.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 56.50
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] hexadecanoate?
The IUPAC name of [(2R)-2-hexanoyloxy-3-hydroxypropyl] hexadecanoate (CID 102241537) is [(2R)-2-hexanoyloxy-3-hydroxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-2-hexanoyloxy-3-hydroxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-2-hexanoyloxy-3-hydroxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC.
What is the InChIKey of [(2R)-2-hexanoyloxy-3-hydroxypropyl] hexadecanoate?
The InChIKey is XKSZFHIOBILSKS-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H48O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-24(27)29-22-23(21-26)30-25(28)20-17-6-4-2/h23,26H,3-22H2,1-2H3/t23-/m1/s1.
What are the key properties of [(2R)-2-hexanoyloxy-3-hydroxypropyl] hexadecanoate?
[(2R)-2-hexanoyloxy-3-hydroxypropyl] hexadecanoate has a molecular weight of 428.65 g/mol, XLogP of 6.50, 22 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] hexadecanoate is sourced from PubChem (CID 102241537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).