[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate

C37H72O5 — CID 131802370

IUPAC[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C37H72O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-22-25-28-31-37(40)42-35(32-38)33-41-36(39)30-27-24-21-19-16-17-20-23-26-29-34(2)3/h34-35,38H,4-33H2,1-3H3/t35-/m0/s1
InChIKeyRSALGDVZZDVFKQ-DHUJRADRSA-N
MW596.98 g/mol
LogP11.03
Rot. Bonds33

About [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate

[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate (PubChem CID 131802370) has the molecular formula C37H72O5 and a molecular weight of 596.98 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate
PubChem CID131802370
Molecular FormulaC37H72O5
Molecular Weight596.98 g/mol
Exact Mass596.54
IUPAC Name[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C37H72O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-22-25-28-31-37(40)42-35(32-38)33-41-36(39)30-27-24-21-19-16-17-20-23-26-29-34(2)3/h34-35,38H,4-33H2,1-3H3/t35-/m0/s1
InChIKeyRSALGDVZZDVFKQ-DHUJRADRSA-N
XLogP11.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.98
LogP ≤ 511.03
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)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate
CID 131802841
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate
CID 131802291
[(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate
CID 131802721
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
CID 131802529
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
CID 131802446
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate
CID 131802579
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate
CID 131802167
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] hexadecanoate
CID 131802352
[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate
CID 131802273
[(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131802627
[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate
CID 131802831
bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate
CID 139033584

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate?
The IUPAC name of [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate (CID 131802370) is [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate?
The InChIKey is RSALGDVZZDVFKQ-DHUJRADRSA-N. The full InChI is InChI=1S/C37H72O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-22-25-28-31-37(40)42-35(32-38)33-41-36(39)30-27-24-21-19-16-17-20-23-26-29-34(2)3/h34-35,38H,4-33H2,1-3H3/t35-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate?
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate has a molecular weight of 596.98 g/mol, XLogP of 11.03, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate is sourced from PubChem (CID 131802370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).