[(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate

C35H68O5 — CID 131800080

IUPAC[(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate
SMILESCCC(C)CCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C35H68O5/c1-5-32(4)26-22-18-14-11-12-16-20-24-28-35(38)40-30-33(36)29-39-34(37)27-23-19-15-10-8-6-7-9-13-17-21-25-31(2)3/h31-33,36H,5-30H2,1-4H3/t32?,33-/m0/s1
InChIKeyDSFVWBGJELAVSM-OBOZPERJSA-N
MW568.92 g/mol
LogP10.11
Rot. Bonds30

About [(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate

[(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate (PubChem CID 131800080) has the molecular formula C35H68O5 and a molecular weight of 568.92 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate
PubChem CID131800080
Molecular FormulaC35H68O5
Molecular Weight568.92 g/mol
Exact Mass568.51
IUPAC Name[(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate
SMILESCCC(C)CCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C35H68O5/c1-5-32(4)26-22-18-14-11-12-16-20-24-28-35(38)40-30-33(36)29-39-34(37)27-23-19-15-10-8-6-7-9-13-17-21-25-31(2)3/h31-33,36H,5-30H2,1-4H3/t32?,33-/m0/s1
InChIKeyDSFVWBGJELAVSM-OBOZPERJSA-N
XLogP10.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.92
LogP ≤ 510.11
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-(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-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate
CID 131799549
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate
CID 131800571
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate
CID 131799914
[(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 [(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate?
The IUPAC name of [(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate (CID 131800080) is [(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate?
The canonical SMILES for [(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate is CCC(C)CCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate?
The InChIKey is DSFVWBGJELAVSM-OBOZPERJSA-N. The full InChI is InChI=1S/C35H68O5/c1-5-32(4)26-22-18-14-11-12-16-20-24-28-35(38)40-30-33(36)29-39-34(37)27-23-19-15-10-8-6-7-9-13-17-21-25-31(2)3/h31-33,36H,5-30H2,1-4H3/t32?,33-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate?
[(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate has a molecular weight of 568.92 g/mol, XLogP of 10.11, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate is sourced from PubChem (CID 131800080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).