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

C34H66O5 — CID 131802169

IUPAC[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate
SMILESCC(C)CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C34H66O5/c1-30(2)24-20-16-12-10-8-6-5-7-9-11-13-19-23-27-34(37)39-32(28-35)29-38-33(36)26-22-18-15-14-17-21-25-31(3)4/h30-32,35H,5-29H2,1-4H3/t32-/m0/s1
InChIKeyBQXOMGAXGVYMJG-YTTGMZPUSA-N
MW554.90 g/mol
LogP9.72
Rot. Bonds29

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

[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate (PubChem CID 131802169) has the molecular formula C34H66O5 and a molecular weight of 554.90 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate
PubChem CID131802169
Molecular FormulaC34H66O5
Molecular Weight554.90 g/mol
Exact Mass554.49
IUPAC Name[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate
SMILESCC(C)CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C34H66O5/c1-30(2)24-20-16-12-10-8-6-5-7-9-11-13-19-23-27-34(37)39-32(28-35)29-38-33(36)26-22-18-15-14-17-21-25-31(3)4/h30-32,35H,5-29H2,1-4H3/t32-/m0/s1
InChIKeyBQXOMGAXGVYMJG-YTTGMZPUSA-N
XLogP9.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.90
LogP ≤ 59.72
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

bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate
CID 139033584
[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131802823
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate
CID 131802313
[(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate
CID 131802507
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate
CID 131802149
[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate
CID 131802831
[3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate
CID 54553828
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 11-methyldodecanoate
CID 131802145
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate
CID 131802551
[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate
CID 131802277
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate
CID 131802370
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
CID 131802446

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate?
The IUPAC name of [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate (CID 131802169) is [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate is CC(C)CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate?
The InChIKey is BQXOMGAXGVYMJG-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H66O5/c1-30(2)24-20-16-12-10-8-6-5-7-9-11-13-19-23-27-34(37)39-32(28-35)29-38-33(36)26-22-18-15-14-17-21-25-31(3)4/h30-32,35H,5-29H2,1-4H3/t32-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate?
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate has a molecular weight of 554.90 g/mol, XLogP of 9.72, 29 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-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate is sourced from PubChem (CID 131802169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).