[(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] icosanoate

C40H78O5 — CID 131800481

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

About [(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] icosanoate

[(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] icosanoate (PubChem CID 131800481) has the molecular formula C40H78O5 and a molecular weight of 639.06 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] icosanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] icosanoate
PubChem CID131800481
Molecular FormulaC40H78O5
Molecular Weight639.06 g/mol
Exact Mass638.58
IUPAC Name[(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C40H78O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-33-39(42)44-35-38(41)36-45-40(43)34-31-28-25-22-19-16-17-20-23-26-29-32-37(2)3/h37-38,41H,4-36H2,1-3H3/t38-/m0/s1
InChIKeyGBNVOKZNEZPROG-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'}

Analyze [(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] icosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-tridecanoyloxypropyl] 22-methyltricosanoate
CID 131799633
[(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-(15-methylhexadecanoyloxy)propyl] icosanoate?
The IUPAC name of [(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] icosanoate (CID 131800481) is [(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] icosanoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] icosanoate?
The canonical SMILES for [(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] icosanoate?
The InChIKey is GBNVOKZNEZPROG-LHEWISCISA-N. The full InChI is InChI=1S/C40H78O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-33-39(42)44-35-38(41)36-45-40(43)34-31-28-25-22-19-16-17-20-23-26-29-32-37(2)3/h37-38,41H,4-36H2,1-3H3/t38-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] icosanoate?
[(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] icosanoate 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-(15-methylhexadecanoyloxy)propyl] icosanoate is sourced from PubChem (CID 131800481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).