[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate

C35H68O5 — CID 131802240

IUPAC[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C35H68O5/c1-5-32(4)26-22-18-15-16-19-23-27-34(37)39-30-33(29-36)40-35(38)28-24-20-14-12-10-8-6-7-9-11-13-17-21-25-31(2)3/h31-33,36H,5-30H2,1-4H3/t32?,33-/m0/s1
InChIKeyPPMJHLWHQLIBAP-OBOZPERJSA-N
MW568.92 g/mol
LogP10.11
Rot. Bonds30

About [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate

[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate (PubChem CID 131802240) has the molecular formula C35H68O5 and a molecular weight of 568.92 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate
PubChem CID131802240
Molecular FormulaC35H68O5
Molecular Weight568.92 g/mol
Exact Mass568.51
IUPAC Name[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C35H68O5/c1-5-32(4)26-22-18-15-16-19-23-27-34(37)39-30-33(29-36)40-35(38)28-24-20-14-12-10-8-6-7-9-11-13-17-21-25-31(2)3/h31-33,36H,5-30H2,1-4H3/t32?,33-/m0/s1
InChIKeyPPMJHLWHQLIBAP-OBOZPERJSA-N
XLogP10.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.92
LogP ≤ 510.11
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-(14-methylpentadecanoyloxy)propyl] 18-methylicosanoate
CID 131802733
[(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] 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)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate?
The IUPAC name of [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate (CID 131802240) is [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate is CCC(C)CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate?
The InChIKey is PPMJHLWHQLIBAP-OBOZPERJSA-N. The full InChI is InChI=1S/C35H68O5/c1-5-32(4)26-22-18-15-16-19-23-27-34(37)39-30-33(29-36)40-35(38)28-24-20-14-12-10-8-6-7-9-11-13-17-21-25-31(2)3/h31-33,36H,5-30H2,1-4H3/t32?,33-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate?
[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate has a molecular weight of 568.92 g/mol, XLogP of 10.11, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate is sourced from PubChem (CID 131802240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).