[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate

C33H64O5 — CID 131799549

IUPAC[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C33H64O5/c1-5-30(4)24-20-16-13-14-18-22-26-33(36)38-28-31(34)27-37-32(35)25-21-17-12-10-8-6-7-9-11-15-19-23-29(2)3/h29-31,34H,5-28H2,1-4H3/t30?,31-/m1/s1
InChIKeyFBUBBLYUHCYHCL-NLIBRCFJSA-N
MW540.87 g/mol
LogP9.33
Rot. Bonds28

About [(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate

[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate (PubChem CID 131799549) has the molecular formula C33H64O5 and a molecular weight of 540.87 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate
PubChem CID131799549
Molecular FormulaC33H64O5
Molecular Weight540.87 g/mol
Exact Mass540.48
IUPAC Name[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C33H64O5/c1-5-30(4)24-20-16-13-14-18-22-26-33(36)38-28-31(34)27-37-32(35)25-21-17-12-10-8-6-7-9-11-15-19-23-29(2)3/h29-31,34H,5-28H2,1-4H3/t30?,31-/m1/s1
InChIKeyFBUBBLYUHCYHCL-NLIBRCFJSA-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'}

Analyze [(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate with MolForge

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Related Compounds

[(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800080
[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 14-methylhexadecanoate
CID 131799403
[(2S)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] 18-methylnonadecanoate
CID 131800477
[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate
CID 131800396
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate
CID 131799914
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate
CID 131800571
[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
CID 131799652
[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate
CID 131799886
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
CID 131799718
[(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate
CID 131799782
[(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate
CID 131800846
[2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800112

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate?
The IUPAC name of [(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate (CID 131799549) is [(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate?
The canonical SMILES for [(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate is CCC(C)CCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate?
The InChIKey is FBUBBLYUHCYHCL-NLIBRCFJSA-N. The full InChI is InChI=1S/C33H64O5/c1-5-30(4)24-20-16-13-14-18-22-26-33(36)38-28-31(34)27-37-32(35)25-21-17-12-10-8-6-7-9-11-15-19-23-29(2)3/h29-31,34H,5-28H2,1-4H3/t30?,31-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate?
[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 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 [(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate is sourced from PubChem (CID 131799549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).