[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate

C38H74O5 — CID 131802658

IUPAC[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C38H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(41)43-35-36(39)34-42-37(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h36,39H,3-35H2,1-2H3/t36-/m0/s1
InChIKeyAFAJCLFXJMJOQV-BHVANESWSA-N
MW611.01 g/mol
LogP11.57
Rot. Bonds35

About [(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate

[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate (PubChem CID 131802658) has the molecular formula C38H74O5 and a molecular weight of 611.01 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
PubChem CID131802658
Molecular FormulaC38H74O5
Molecular Weight611.01 g/mol
Exact Mass610.55
IUPAC Name[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C38H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(41)43-35-36(39)34-42-37(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h36,39H,3-35H2,1-2H3/t36-/m0/s1
InChIKeyAFAJCLFXJMJOQV-BHVANESWSA-N
XLogP11.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.01
LogP ≤ 511.57
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)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
(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 [(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate?
The IUPAC name of [(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate (CID 131802658) is [(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate?
The canonical SMILES for [(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate?
The InChIKey is AFAJCLFXJMJOQV-BHVANESWSA-N. The full InChI is InChI=1S/C38H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(41)43-35-36(39)34-42-37(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h36,39H,3-35H2,1-2H3/t36-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate?
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate has a molecular weight of 611.01 g/mol, XLogP of 11.57, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate is sourced from PubChem (CID 131802658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).