1-[1-hydroxyhexyl(prop-2-enyl)amino]hexan-1-ol

C15H31NO2 — CID 87378050

IUPAC1-[1-hydroxyhexyl(prop-2-enyl)amino]hexan-1-ol
SMILESC=CCN(C(O)CCCCC)C(O)CCCCC
InChIInChI=1S/C15H31NO2/c1-4-7-9-11-14(17)16(13-6-3)15(18)12-10-8-5-2/h6,14-15,17-18H,3-5,7-13H2,1-2H3
InChIKeyQKXULOJWGVBWGY-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.27
Rot. Bonds12

About 1-[1-hydroxyhexyl(prop-2-enyl)amino]hexan-1-ol

1-[1-hydroxyhexyl(prop-2-enyl)amino]hexan-1-ol (PubChem CID 87378050) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 1-[1-hydroxyhexyl(prop-2-enyl)amino]hexan-1-ol.

Molecular Properties

Compound Name1-[1-hydroxyhexyl(prop-2-enyl)amino]hexan-1-ol
PubChem CID87378050
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Name1-[1-hydroxyhexyl(prop-2-enyl)amino]hexan-1-ol
SMILESC=CCN(C(O)CCCCC)C(O)CCCCC
InChIInChI=1S/C15H31NO2/c1-4-7-9-11-14(17)16(13-6-3)15(18)12-10-8-5-2/h6,14-15,17-18H,3-5,7-13H2,1-2H3
InChIKeyQKXULOJWGVBWGY-UHFFFAOYSA-N
XLogP3.27
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-hydroxyhexyl(prop-2-enyl)amino]hexan-1-ol?
The IUPAC name of 1-[1-hydroxyhexyl(prop-2-enyl)amino]hexan-1-ol (CID 87378050) is 1-[1-hydroxyhexyl(prop-2-enyl)amino]hexan-1-ol.
What is the SMILES notation for 1-[1-hydroxyhexyl(prop-2-enyl)amino]hexan-1-ol?
The canonical SMILES for 1-[1-hydroxyhexyl(prop-2-enyl)amino]hexan-1-ol is C=CCN(C(O)CCCCC)C(O)CCCCC.
What is the InChIKey of 1-[1-hydroxyhexyl(prop-2-enyl)amino]hexan-1-ol?
The InChIKey is QKXULOJWGVBWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-4-7-9-11-14(17)16(13-6-3)15(18)12-10-8-5-2/h6,14-15,17-18H,3-5,7-13H2,1-2H3.
What are the key properties of 1-[1-hydroxyhexyl(prop-2-enyl)amino]hexan-1-ol?
1-[1-hydroxyhexyl(prop-2-enyl)amino]hexan-1-ol has a molecular weight of 257.42 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxyhexyl(prop-2-enyl)amino]hexan-1-ol is sourced from PubChem (CID 87378050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).