[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 15-methylhexadecanoate

C33H64O5 — CID 131802227

IUPAC[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 15-methylhexadecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C33H64O5/c1-5-30(4)24-20-16-13-14-17-21-25-32(35)37-28-31(27-34)38-33(36)26-22-18-12-10-8-6-7-9-11-15-19-23-29(2)3/h29-31,34H,5-28H2,1-4H3/t30?,31-/m0/s1
InChIKeyRLJFDGHMSKZACA-FLDQDSGZSA-N
MW540.87 g/mol
LogP9.33
Rot. Bonds28

About [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 15-methylhexadecanoate

[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 15-methylhexadecanoate (PubChem CID 131802227) has the molecular formula C33H64O5 and a molecular weight of 540.87 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 15-methylhexadecanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 15-methylhexadecanoate
PubChem CID131802227
Molecular FormulaC33H64O5
Molecular Weight540.87 g/mol
Exact Mass540.48
IUPAC Name[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 15-methylhexadecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C33H64O5/c1-5-30(4)24-20-16-13-14-17-21-25-32(35)37-28-31(27-34)38-33(36)26-22-18-12-10-8-6-7-9-11-15-19-23-29(2)3/h29-31,34H,5-28H2,1-4H3/t30?,31-/m0/s1
InChIKeyRLJFDGHMSKZACA-FLDQDSGZSA-N
XLogP9.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.87
LogP ≤ 59.33
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] 17-methyloctadecanoate
CID 131802240
[(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] 15-methylhexadecanoate?
The IUPAC name of [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 15-methylhexadecanoate (CID 131802227) is [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 15-methylhexadecanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 15-methylhexadecanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 15-methylhexadecanoate is CCC(C)CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 15-methylhexadecanoate?
The InChIKey is RLJFDGHMSKZACA-FLDQDSGZSA-N. The full InChI is InChI=1S/C33H64O5/c1-5-30(4)24-20-16-13-14-17-21-25-32(35)37-28-31(27-34)38-33(36)26-22-18-12-10-8-6-7-9-11-15-19-23-29(2)3/h29-31,34H,5-28H2,1-4H3/t30?,31-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 15-methylhexadecanoate?
[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] 15-methylhexadecanoate has a molecular weight of 540.87 g/mol, XLogP of 9.33, 28 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] 15-methylhexadecanoate is sourced from PubChem (CID 131802227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).