1-[[(2R)-1-cyclohex-3-en-1-ylpropan-2-yl]amino]hexadecan-1-ol

C25H49NO — CID 70886588

IUPAC1-[[(2R)-1-cyclohex-3-en-1-ylpropan-2-yl]amino]hexadecan-1-ol
SMILESCCCCCCCCCCCCCCCC(O)N[C@H](C)CC1CC=CCC1
InChIInChI=1S/C25H49NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25(27)26-23(2)22-24-19-16-15-17-20-24/h15-16,23-27H,3-14,17-22H2,1-2H3/t23-,24?,25?/m1/s1
InChIKeyCOPYAULNUCHXKH-CZUALIRWSA-N
MW379.67 g/mol
LogP7.51
Rot. Bonds18

About 1-[[(2R)-1-cyclohex-3-en-1-ylpropan-2-yl]amino]hexadecan-1-ol

1-[[(2R)-1-cyclohex-3-en-1-ylpropan-2-yl]amino]hexadecan-1-ol (PubChem CID 70886588) has the molecular formula C25H49NO and a molecular weight of 379.67 g/mol. Its IUPAC name is 1-[[(2R)-1-cyclohex-3-en-1-ylpropan-2-yl]amino]hexadecan-1-ol.

Molecular Properties

Compound Name1-[[(2R)-1-cyclohex-3-en-1-ylpropan-2-yl]amino]hexadecan-1-ol
PubChem CID70886588
Molecular FormulaC25H49NO
Molecular Weight379.67 g/mol
Exact Mass379.38
IUPAC Name1-[[(2R)-1-cyclohex-3-en-1-ylpropan-2-yl]amino]hexadecan-1-ol
SMILESCCCCCCCCCCCCCCCC(O)N[C@H](C)CC1CC=CCC1
InChIInChI=1S/C25H49NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25(27)26-23(2)22-24-19-16-15-17-20-24/h15-16,23-27H,3-14,17-22H2,1-2H3/t23-,24?,25?/m1/s1
InChIKeyCOPYAULNUCHXKH-CZUALIRWSA-N
XLogP7.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.67
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-cyclohex-3-en-1-ylpropan-2-yl]amino]hexadecan-1-ol?
The IUPAC name of 1-[[(2R)-1-cyclohex-3-en-1-ylpropan-2-yl]amino]hexadecan-1-ol (CID 70886588) is 1-[[(2R)-1-cyclohex-3-en-1-ylpropan-2-yl]amino]hexadecan-1-ol.
What is the SMILES notation for 1-[[(2R)-1-cyclohex-3-en-1-ylpropan-2-yl]amino]hexadecan-1-ol?
The canonical SMILES for 1-[[(2R)-1-cyclohex-3-en-1-ylpropan-2-yl]amino]hexadecan-1-ol is CCCCCCCCCCCCCCCC(O)N[C@H](C)CC1CC=CCC1.
What is the InChIKey of 1-[[(2R)-1-cyclohex-3-en-1-ylpropan-2-yl]amino]hexadecan-1-ol?
The InChIKey is COPYAULNUCHXKH-CZUALIRWSA-N. The full InChI is InChI=1S/C25H49NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25(27)26-23(2)22-24-19-16-15-17-20-24/h15-16,23-27H,3-14,17-22H2,1-2H3/t23-,24?,25?/m1/s1.
What are the key properties of 1-[[(2R)-1-cyclohex-3-en-1-ylpropan-2-yl]amino]hexadecan-1-ol?
1-[[(2R)-1-cyclohex-3-en-1-ylpropan-2-yl]amino]hexadecan-1-ol has a molecular weight of 379.67 g/mol, XLogP of 7.51, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1-cyclohex-3-en-1-ylpropan-2-yl]amino]hexadecan-1-ol is sourced from PubChem (CID 70886588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).