2-[[2-methyl-1-[(8Z,11E)-8-methyloctadeca-8,11-dienyl]cyclobutyl]amino]ethanol

C26H49NO — CID 70839967

IUPAC2-[[2-methyl-1-[(8Z,11E)-8-methyloctadeca-8,11-dienyl]cyclobutyl]amino]ethanol
SMILESCCCCCC/C=C/C/C=C(/C)CCCCCCCC1(NCCO)CCC1C
InChIInChI=1S/C26H49NO/c1-4-5-6-7-8-9-11-14-17-24(2)18-15-12-10-13-16-20-26(27-22-23-28)21-19-25(26)3/h9,11,17,25,27-28H,4-8,10,12-16,18-23H2,1-3H3/b11-9+,24-17-
InChIKeyWTDKVFWRBDTJML-CYPMZRDFSA-N
MW391.68 g/mol
LogP7.33
Rot. Bonds18

About 2-[[2-methyl-1-[(8Z,11E)-8-methyloctadeca-8,11-dienyl]cyclobutyl]amino]ethanol

2-[[2-methyl-1-[(8Z,11E)-8-methyloctadeca-8,11-dienyl]cyclobutyl]amino]ethanol (PubChem CID 70839967) has the molecular formula C26H49NO and a molecular weight of 391.68 g/mol. Its IUPAC name is 2-[[2-methyl-1-[(8Z,11E)-8-methyloctadeca-8,11-dienyl]cyclobutyl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-methyl-1-[(8Z,11E)-8-methyloctadeca-8,11-dienyl]cyclobutyl]amino]ethanol
PubChem CID70839967
Molecular FormulaC26H49NO
Molecular Weight391.68 g/mol
Exact Mass391.38
IUPAC Name2-[[2-methyl-1-[(8Z,11E)-8-methyloctadeca-8,11-dienyl]cyclobutyl]amino]ethanol
SMILESCCCCCC/C=C/C/C=C(/C)CCCCCCCC1(NCCO)CCC1C
InChIInChI=1S/C26H49NO/c1-4-5-6-7-8-9-11-14-17-24(2)18-15-12-10-13-16-20-26(27-22-23-28)21-19-25(26)3/h9,11,17,25,27-28H,4-8,10,12-16,18-23H2,1-3H3/b11-9+,24-17-
InChIKeyWTDKVFWRBDTJML-CYPMZRDFSA-N
XLogP7.33
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.68
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-1-[(8Z,11E)-8-methyloctadeca-8,11-dienyl]cyclobutyl]amino]ethanol?
The IUPAC name of 2-[[2-methyl-1-[(8Z,11E)-8-methyloctadeca-8,11-dienyl]cyclobutyl]amino]ethanol (CID 70839967) is 2-[[2-methyl-1-[(8Z,11E)-8-methyloctadeca-8,11-dienyl]cyclobutyl]amino]ethanol.
What is the SMILES notation for 2-[[2-methyl-1-[(8Z,11E)-8-methyloctadeca-8,11-dienyl]cyclobutyl]amino]ethanol?
The canonical SMILES for 2-[[2-methyl-1-[(8Z,11E)-8-methyloctadeca-8,11-dienyl]cyclobutyl]amino]ethanol is CCCCCC/C=C/C/C=C(/C)CCCCCCCC1(NCCO)CCC1C.
What is the InChIKey of 2-[[2-methyl-1-[(8Z,11E)-8-methyloctadeca-8,11-dienyl]cyclobutyl]amino]ethanol?
The InChIKey is WTDKVFWRBDTJML-CYPMZRDFSA-N. The full InChI is InChI=1S/C26H49NO/c1-4-5-6-7-8-9-11-14-17-24(2)18-15-12-10-13-16-20-26(27-22-23-28)21-19-25(26)3/h9,11,17,25,27-28H,4-8,10,12-16,18-23H2,1-3H3/b11-9+,24-17-.
What are the key properties of 2-[[2-methyl-1-[(8Z,11E)-8-methyloctadeca-8,11-dienyl]cyclobutyl]amino]ethanol?
2-[[2-methyl-1-[(8Z,11E)-8-methyloctadeca-8,11-dienyl]cyclobutyl]amino]ethanol has a molecular weight of 391.68 g/mol, XLogP of 7.33, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-1-[(8Z,11E)-8-methyloctadeca-8,11-dienyl]cyclobutyl]amino]ethanol is sourced from PubChem (CID 70839967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).