[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate

C42H82O5 — CID 131801713

IUPAC[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C42H82O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(45)47-39-40(43)38-46-41(44)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h40,43H,3-39H2,1-2H3/t40-/m1/s1
InChIKeyNFWLRAJUZSTKQF-RRHRGVEJSA-N
MW667.11 g/mol
LogP13.13
Rot. Bonds39

About [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate

[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate (PubChem CID 131801713) has the molecular formula C42H82O5 and a molecular weight of 667.11 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
PubChem CID131801713
Molecular FormulaC42H82O5
Molecular Weight667.11 g/mol
Exact Mass666.62
IUPAC Name[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C42H82O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(45)47-39-40(43)38-46-41(44)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h40,43H,3-39H2,1-2H3/t40-/m1/s1
InChIKeyNFWLRAJUZSTKQF-RRHRGVEJSA-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

[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392
[3-(2-aminoacetyl)oxy-2-hydroxypropyl] tetradecanoate
CID 91467511
2-hydroxybutyl dodecanoate
CID 22965532
4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid
CID 101278566

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate?
The IUPAC name of [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate (CID 131801713) is [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate?
The canonical SMILES for [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate?
The InChIKey is NFWLRAJUZSTKQF-RRHRGVEJSA-N. The full InChI is InChI=1S/C42H82O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(45)47-39-40(43)38-46-41(44)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h40,43H,3-39H2,1-2H3/t40-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate?
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate 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 [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate is sourced from PubChem (CID 131801713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).