[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] tricosanoate

C42H82O5 — CID 134743314

IUPAC[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-41(44)46-39-40(38-43)47-42(45)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h40,43H,3-39H2,1-2H3/t40-/m0/s1
InChIKeyKDCRIRWZRUHVID-FAIXQHPJSA-N
MW667.11 g/mol
LogP13.13
Rot. Bonds39

About [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] tricosanoate

[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] tricosanoate (PubChem CID 134743314) has the molecular formula C42H82O5 and a molecular weight of 667.11 g/mol. Its IUPAC name is [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] tricosanoate.

Molecular Properties

Compound Name[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] tricosanoate
PubChem CID134743314
Molecular FormulaC42H82O5
Molecular Weight667.11 g/mol
Exact Mass666.62
IUPAC Name[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-41(44)46-39-40(38-43)47-42(45)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h40,43H,3-39H2,1-2H3/t40-/m0/s1
InChIKeyKDCRIRWZRUHVID-FAIXQHPJSA-N
XLogP13.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.11
LogP ≤ 513.13
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)-2-hexadecanoyloxy-3-hydroxypropyl] tricosanoate?
The IUPAC name of [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] tricosanoate (CID 134743314) is [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] tricosanoate.
What is the SMILES notation for [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] tricosanoate?
The canonical SMILES for [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] tricosanoate is CCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] tricosanoate?
The InChIKey is KDCRIRWZRUHVID-FAIXQHPJSA-N. The full InChI is InChI=1S/C42H82O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-41(44)46-39-40(38-43)47-42(45)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h40,43H,3-39H2,1-2H3/t40-/m0/s1.
What are the key properties of [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] tricosanoate?
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] tricosanoate has a molecular weight of 667.11 g/mol, XLogP of 13.13, 39 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] tricosanoate is sourced from PubChem (CID 134743314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).