[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] hexadecanoate

C32H62O5 — CID 56936322

IUPAC[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC
InChIInChI=1S/C32H62O5/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-18-14-12-10-8-6-4-2/h30,33H,3-29H2,1-2H3/t30-/m0/s1
InChIKeyLZDQYCRTXJPPHT-PMERELPUSA-N
MW526.84 g/mol
LogP9.23
Rot. Bonds29

About [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] hexadecanoate

[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] hexadecanoate (PubChem CID 56936322) has the molecular formula C32H62O5 and a molecular weight of 526.84 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] hexadecanoate
PubChem CID56936322
Molecular FormulaC32H62O5
Molecular Weight526.84 g/mol
Exact Mass526.46
IUPAC Name[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC
InChIInChI=1S/C32H62O5/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-18-14-12-10-8-6-4-2/h30,33H,3-29H2,1-2H3/t30-/m0/s1
InChIKeyLZDQYCRTXJPPHT-PMERELPUSA-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-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 [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] hexadecanoate?
The IUPAC name of [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] hexadecanoate (CID 56936322) is [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] hexadecanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] hexadecanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] hexadecanoate?
The InChIKey is LZDQYCRTXJPPHT-PMERELPUSA-N. The full InChI is InChI=1S/C32H62O5/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-18-14-12-10-8-6-4-2/h30,33H,3-29H2,1-2H3/t30-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] hexadecanoate?
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] hexadecanoate 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 [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 56936322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).