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

C34H66O5 — CID 131802236

IUPAC[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C34H66O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-34(37)39-32(29-35)30-38-33(36)27-24-21-19-18-20-23-26-31(3)5-2/h31-32,35H,4-30H2,1-3H3/t31?,32-/m0/s1
InChIKeyUCIFFAXJDZEDPH-JYUUXGOASA-N
MW554.90 g/mol
LogP9.86
Rot. Bonds30

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

[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate (PubChem CID 131802236) has the molecular formula C34H66O5 and a molecular weight of 554.90 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
PubChem CID131802236
Molecular FormulaC34H66O5
Molecular Weight554.90 g/mol
Exact Mass554.49
IUPAC Name[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C34H66O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-34(37)39-32(29-35)30-38-33(36)27-24-21-19-18-20-23-26-31(3)5-2/h31-32,35H,4-30H2,1-3H3/t31?,32-/m0/s1
InChIKeyUCIFFAXJDZEDPH-JYUUXGOASA-N
XLogP9.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.90
LogP ≤ 59.86
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)-1-hydroxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131802265
[(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] 14-methylhexadecanoate
CID 131802363
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] 14-methylhexadecanoate
CID 131802465
[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] nonadecanoate
CID 131802506
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate
CID 131802895
[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate
CID 131802886
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 18-methylicosanoate
CID 131802441
[(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131802398
[(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate
CID 131802771
[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate
CID 131805472
[(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-2-yl] docosanoate
CID 131774832
[(2S)-3-(14-methylhexadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate
CID 131775459

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate?
The IUPAC name of [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate (CID 131802236) is [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate?
The InChIKey is UCIFFAXJDZEDPH-JYUUXGOASA-N. The full InChI is InChI=1S/C34H66O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-34(37)39-32(29-35)30-38-33(36)27-24-21-19-18-20-23-26-31(3)5-2/h31-32,35H,4-30H2,1-3H3/t31?,32-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate?
[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate has a molecular weight of 554.90 g/mol, XLogP of 9.86, 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] octadecanoate is sourced from PubChem (CID 131802236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).