[(2S)-2-hydroxy-3-tridecanoyloxypropyl] 22-methyltricosanoate

C40H78O5 — CID 131799633

IUPAC[(2S)-2-hydroxy-3-tridecanoyloxypropyl] 22-methyltricosanoate
SMILESCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C40H78O5/c1-4-5-6-7-8-9-21-24-27-30-33-39(42)44-35-38(41)36-45-40(43)34-31-28-25-22-19-17-15-13-11-10-12-14-16-18-20-23-26-29-32-37(2)3/h37-38,41H,4-36H2,1-3H3/t38-/m0/s1
InChIKeyWWNAXCUEDCFVBD-LHEWISCISA-N
MW639.06 g/mol
LogP12.20
Rot. Bonds36

About [(2S)-2-hydroxy-3-tridecanoyloxypropyl] 22-methyltricosanoate

[(2S)-2-hydroxy-3-tridecanoyloxypropyl] 22-methyltricosanoate (PubChem CID 131799633) has the molecular formula C40H78O5 and a molecular weight of 639.06 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-tridecanoyloxypropyl] 22-methyltricosanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-tridecanoyloxypropyl] 22-methyltricosanoate
PubChem CID131799633
Molecular FormulaC40H78O5
Molecular Weight639.06 g/mol
Exact Mass638.58
IUPAC Name[(2S)-2-hydroxy-3-tridecanoyloxypropyl] 22-methyltricosanoate
SMILESCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C40H78O5/c1-4-5-6-7-8-9-21-24-27-30-33-39(42)44-35-38(41)36-45-40(43)34-31-28-25-22-19-17-15-13-11-10-12-14-16-18-20-23-26-29-32-37(2)3/h37-38,41H,4-36H2,1-3H3/t38-/m0/s1
InChIKeyWWNAXCUEDCFVBD-LHEWISCISA-N
XLogP12.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.06
LogP ≤ 512.20
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-tridecanoyloxypropyl] 13-methyltetradecanoate
CID 131799774
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate
CID 131799710
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate
CID 131799650
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 16-methylheptadecanoate
CID 131800206
[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate
CID 131800259
[(2R)-2-hydroxy-3-octanoyloxypropyl] 13-methyltetradecanoate
CID 131799750
[(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] nonadecanoate
CID 131800368
[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] icosanoate
CID 131800386
[(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] icosanoate
CID 131800481
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] icosanoate
CID 131799716
[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] dodecanoate
CID 131799354
[(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate
CID 131800490

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-tridecanoyloxypropyl] 22-methyltricosanoate?
The IUPAC name of [(2S)-2-hydroxy-3-tridecanoyloxypropyl] 22-methyltricosanoate (CID 131799633) is [(2S)-2-hydroxy-3-tridecanoyloxypropyl] 22-methyltricosanoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-tridecanoyloxypropyl] 22-methyltricosanoate?
The canonical SMILES for [(2S)-2-hydroxy-3-tridecanoyloxypropyl] 22-methyltricosanoate is CCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2-hydroxy-3-tridecanoyloxypropyl] 22-methyltricosanoate?
The InChIKey is WWNAXCUEDCFVBD-LHEWISCISA-N. The full InChI is InChI=1S/C40H78O5/c1-4-5-6-7-8-9-21-24-27-30-33-39(42)44-35-38(41)36-45-40(43)34-31-28-25-22-19-17-15-13-11-10-12-14-16-18-20-23-26-29-32-37(2)3/h37-38,41H,4-36H2,1-3H3/t38-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-tridecanoyloxypropyl] 22-methyltricosanoate?
[(2S)-2-hydroxy-3-tridecanoyloxypropyl] 22-methyltricosanoate has a molecular weight of 639.06 g/mol, XLogP of 12.20, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-tridecanoyloxypropyl] 22-methyltricosanoate is sourced from PubChem (CID 131799633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).