[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate

C32H62O5 — CID 131799324

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

About [(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate

[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate (PubChem CID 131799324) has the molecular formula C32H62O5 and a molecular weight of 526.84 g/mol. Its IUPAC name is [(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate.

Molecular Properties

Compound Name[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
PubChem CID131799324
Molecular FormulaC32H62O5
Molecular Weight526.84 g/mol
Exact Mass526.46
IUPAC Name[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCC
InChIInChI=1S/C32H62O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-32(35)37-29-30(33)28-36-31(34)26-24-22-20-10-8-6-4-2/h30,33H,3-29H2,1-2H3/t30-/m0/s1
InChIKeySHXRMGXSVKTPKZ-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

[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
(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)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate?
The IUPAC name of [(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate (CID 131799324) is [(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate.
What is the SMILES notation for [(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate?
The canonical SMILES for [(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCC.
What is the InChIKey of [(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate?
The InChIKey is SHXRMGXSVKTPKZ-PMERELPUSA-N. The full InChI is InChI=1S/C32H62O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-32(35)37-29-30(33)28-36-31(34)26-24-22-20-10-8-6-4-2/h30,33H,3-29H2,1-2H3/t30-/m0/s1.
What are the key properties of [(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate?
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate 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)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate is sourced from PubChem (CID 131799324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).