[(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate

C40H78O5 — CID 131802733

IUPAC[(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C40H78O5/c1-5-37(4)31-27-23-19-15-10-8-6-7-9-11-16-20-24-28-32-39(42)44-35-38(34-41)45-40(43)33-29-25-21-17-13-12-14-18-22-26-30-36(2)3/h36-38,41H,5-35H2,1-4H3/t37?,38-/m0/s1
InChIKeyJXVGFOPPYFCZLK-OALPUDEUSA-N
MW639.06 g/mol
LogP12.06
Rot. Bonds35

About [(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate

[(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate (PubChem CID 131802733) has the molecular formula C40H78O5 and a molecular weight of 639.06 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate
PubChem CID131802733
Molecular FormulaC40H78O5
Molecular Weight639.06 g/mol
Exact Mass638.58
IUPAC Name[(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C40H78O5/c1-5-37(4)31-27-23-19-15-10-8-6-7-9-11-16-20-24-28-32-39(42)44-35-38(34-41)45-40(43)33-29-25-21-17-13-12-14-18-22-26-30-36(2)3/h36-38,41H,5-35H2,1-4H3/t37?,38-/m0/s1
InChIKeyJXVGFOPPYFCZLK-OALPUDEUSA-N
XLogP12.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.06
LogP ≤ 512.06
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

[(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate
CID 131802888
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate
CID 131802880
[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate
CID 131802240
[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 15-methylhexadecanoate
CID 131802227
[(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylpentadecanoate
CID 131802353
[(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate
CID 131802614
[(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131802398
[(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate
CID 131802771
[(2S)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 15-methylhexadecanoate
CID 131810270
[(2S)-3-(11-methyldodecanoyloxy)-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate
CID 131777251
[(2S)-1-(15-methylhexadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 14-methylhexadecanoate
CID 131814607
[(2R)-1-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131809010

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate?
The IUPAC name of [(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate (CID 131802733) is [(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate is CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate?
The InChIKey is JXVGFOPPYFCZLK-OALPUDEUSA-N. The full InChI is InChI=1S/C40H78O5/c1-5-37(4)31-27-23-19-15-10-8-6-7-9-11-16-20-24-28-32-39(42)44-35-38(34-41)45-40(43)33-29-25-21-17-13-12-14-18-22-26-30-36(2)3/h36-38,41H,5-35H2,1-4H3/t37?,38-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate?
[(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate has a molecular weight of 639.06 g/mol, XLogP of 12.06, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate is sourced from PubChem (CID 131802733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).