[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate

C43H84O5 — CID 131802752

IUPAC[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H84O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h41,44H,3-40H2,1-2H3/t41-/m0/s1
InChIKeyLKVDOFVQWOOOPF-RWYGWLOXSA-N
MW681.14 g/mol
LogP13.52
Rot. Bonds40

About [(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate

[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate (PubChem CID 131802752) has the molecular formula C43H84O5 and a molecular weight of 681.14 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
PubChem CID131802752
Molecular FormulaC43H84O5
Molecular Weight681.14 g/mol
Exact Mass680.63
IUPAC Name[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H84O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h41,44H,3-40H2,1-2H3/t41-/m0/s1
InChIKeyLKVDOFVQWOOOPF-RWYGWLOXSA-N
XLogP13.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.14
LogP ≤ 513.52
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-undecanoyloxypropyl] tetradecanoate
CID 134768915
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805
(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 132995026
[(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate
CID 91265206

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate?
The IUPAC name of [(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate (CID 131802752) is [(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate?
The InChIKey is LKVDOFVQWOOOPF-RWYGWLOXSA-N. The full InChI is InChI=1S/C43H84O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h41,44H,3-40H2,1-2H3/t41-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate?
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate has a molecular weight of 681.14 g/mol, XLogP of 13.52, 40 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate is sourced from PubChem (CID 131802752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).