[(2S,5R)-5-(9-methyloctadecoxymethyl)oxolan-2-yl]methanamine

C25H51NO2 — CID 130336015

IUPAC[(2S,5R)-5-(9-methyloctadecoxymethyl)oxolan-2-yl]methanamine
SMILESCCCCCCCCCC(C)CCCCCCCCOC[C@H]1CC[C@@H](CN)O1
InChIInChI=1S/C25H51NO2/c1-3-4-5-6-7-10-13-16-23(2)17-14-11-8-9-12-15-20-27-22-25-19-18-24(21-26)28-25/h23-25H,3-22,26H2,1-2H3/t23?,24-,25+/m0/s1
InChIKeyUJVSOVBTDOJJJM-NCPLZGKYSA-N
MW397.69 g/mol
LogP7.02
Rot. Bonds20

About [(2S,5R)-5-(9-methyloctadecoxymethyl)oxolan-2-yl]methanamine

[(2S,5R)-5-(9-methyloctadecoxymethyl)oxolan-2-yl]methanamine (PubChem CID 130336015) has the molecular formula C25H51NO2 and a molecular weight of 397.69 g/mol. Its IUPAC name is [(2S,5R)-5-(9-methyloctadecoxymethyl)oxolan-2-yl]methanamine.

Molecular Properties

Compound Name[(2S,5R)-5-(9-methyloctadecoxymethyl)oxolan-2-yl]methanamine
PubChem CID130336015
Molecular FormulaC25H51NO2
Molecular Weight397.69 g/mol
Exact Mass397.39
IUPAC Name[(2S,5R)-5-(9-methyloctadecoxymethyl)oxolan-2-yl]methanamine
SMILESCCCCCCCCCC(C)CCCCCCCCOC[C@H]1CC[C@@H](CN)O1
InChIInChI=1S/C25H51NO2/c1-3-4-5-6-7-10-13-16-23(2)17-14-11-8-9-12-15-20-27-22-25-19-18-24(21-26)28-25/h23-25H,3-22,26H2,1-2H3/t23?,24-,25+/m0/s1
InChIKeyUJVSOVBTDOJJJM-NCPLZGKYSA-N
XLogP7.02
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(9-methyloctadecoxymethyl)oxolan-2-yl]methanamine?
The IUPAC name of [(2S,5R)-5-(9-methyloctadecoxymethyl)oxolan-2-yl]methanamine (CID 130336015) is [(2S,5R)-5-(9-methyloctadecoxymethyl)oxolan-2-yl]methanamine.
What is the SMILES notation for [(2S,5R)-5-(9-methyloctadecoxymethyl)oxolan-2-yl]methanamine?
The canonical SMILES for [(2S,5R)-5-(9-methyloctadecoxymethyl)oxolan-2-yl]methanamine is CCCCCCCCCC(C)CCCCCCCCOC[C@H]1CC[C@@H](CN)O1.
What is the InChIKey of [(2S,5R)-5-(9-methyloctadecoxymethyl)oxolan-2-yl]methanamine?
The InChIKey is UJVSOVBTDOJJJM-NCPLZGKYSA-N. The full InChI is InChI=1S/C25H51NO2/c1-3-4-5-6-7-10-13-16-23(2)17-14-11-8-9-12-15-20-27-22-25-19-18-24(21-26)28-25/h23-25H,3-22,26H2,1-2H3/t23?,24-,25+/m0/s1.
What are the key properties of [(2S,5R)-5-(9-methyloctadecoxymethyl)oxolan-2-yl]methanamine?
[(2S,5R)-5-(9-methyloctadecoxymethyl)oxolan-2-yl]methanamine has a molecular weight of 397.69 g/mol, XLogP of 7.02, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(9-methyloctadecoxymethyl)oxolan-2-yl]methanamine is sourced from PubChem (CID 130336015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).