[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate

C35H68O5 — CID 131800330

IUPAC[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C35H68O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-34(37)39-30-33(36)31-40-35(38)29-26-23-20-19-21-24-27-32(3)5-2/h32-33,36H,4-31H2,1-3H3/t32?,33-/m0/s1
InChIKeyLIUZSDZSQNOICX-OBOZPERJSA-N
MW568.92 g/mol
LogP10.25
Rot. Bonds31

About [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate

[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate (PubChem CID 131800330) has the molecular formula C35H68O5 and a molecular weight of 568.92 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate
PubChem CID131800330
Molecular FormulaC35H68O5
Molecular Weight568.92 g/mol
Exact Mass568.51
IUPAC Name[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCC(C)CC
InChIInChI=1S/C35H68O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-34(37)39-30-33(36)31-40-35(38)29-26-23-20-19-21-24-27-32(3)5-2/h32-33,36H,4-31H2,1-3H3/t32?,33-/m0/s1
InChIKeyLIUZSDZSQNOICX-OBOZPERJSA-N
XLogP10.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.92
LogP ≤ 510.25
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

[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] 14-methylhexadecanoate
CID 131800082
[(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate
CID 131799700
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] hexadecanoate
CID 131799820
[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate
CID 131800137
[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate
CID 131799494
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate
CID 131799914
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate
CID 131800571
[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate
CID 131799549
[(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800080
[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 14-methylhexadecanoate
CID 131799403
[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate
CID 131800396
[(2S)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] 18-methylnonadecanoate
CID 131800477

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate?
The IUPAC name of [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate (CID 131800330) is [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate?
The canonical SMILES for [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate?
The InChIKey is LIUZSDZSQNOICX-OBOZPERJSA-N. The full InChI is InChI=1S/C35H68O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-34(37)39-30-33(36)31-40-35(38)29-26-23-20-19-21-24-27-32(3)5-2/h32-33,36H,4-31H2,1-3H3/t32?,33-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate?
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate has a molecular weight of 568.92 g/mol, XLogP of 10.25, 31 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate is sourced from PubChem (CID 131800330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).