1-[1-hydroxyheptyl(prop-2-enyl)amino]heptan-1-ol

C17H35NO2 — CID 87378172

IUPAC1-[1-hydroxyheptyl(prop-2-enyl)amino]heptan-1-ol
SMILESC=CCN(C(O)CCCCCC)C(O)CCCCCC
InChIInChI=1S/C17H35NO2/c1-4-7-9-11-13-16(19)18(15-6-3)17(20)14-12-10-8-5-2/h6,16-17,19-20H,3-5,7-15H2,1-2H3
InChIKeyLZYKKCCKEVWNNP-UHFFFAOYSA-N
MW285.47 g/mol
LogP4.05
Rot. Bonds14

About 1-[1-hydroxyheptyl(prop-2-enyl)amino]heptan-1-ol

1-[1-hydroxyheptyl(prop-2-enyl)amino]heptan-1-ol (PubChem CID 87378172) has the molecular formula C17H35NO2 and a molecular weight of 285.47 g/mol. Its IUPAC name is 1-[1-hydroxyheptyl(prop-2-enyl)amino]heptan-1-ol.

Molecular Properties

Compound Name1-[1-hydroxyheptyl(prop-2-enyl)amino]heptan-1-ol
PubChem CID87378172
Molecular FormulaC17H35NO2
Molecular Weight285.47 g/mol
Exact Mass285.27
IUPAC Name1-[1-hydroxyheptyl(prop-2-enyl)amino]heptan-1-ol
SMILESC=CCN(C(O)CCCCCC)C(O)CCCCCC
InChIInChI=1S/C17H35NO2/c1-4-7-9-11-13-16(19)18(15-6-3)17(20)14-12-10-8-5-2/h6,16-17,19-20H,3-5,7-15H2,1-2H3
InChIKeyLZYKKCCKEVWNNP-UHFFFAOYSA-N
XLogP4.05
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.47
LogP ≤ 54.05
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-hydroxyheptyl(prop-2-enyl)amino]heptan-1-ol?
The IUPAC name of 1-[1-hydroxyheptyl(prop-2-enyl)amino]heptan-1-ol (CID 87378172) is 1-[1-hydroxyheptyl(prop-2-enyl)amino]heptan-1-ol.
What is the SMILES notation for 1-[1-hydroxyheptyl(prop-2-enyl)amino]heptan-1-ol?
The canonical SMILES for 1-[1-hydroxyheptyl(prop-2-enyl)amino]heptan-1-ol is C=CCN(C(O)CCCCCC)C(O)CCCCCC.
What is the InChIKey of 1-[1-hydroxyheptyl(prop-2-enyl)amino]heptan-1-ol?
The InChIKey is LZYKKCCKEVWNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2/c1-4-7-9-11-13-16(19)18(15-6-3)17(20)14-12-10-8-5-2/h6,16-17,19-20H,3-5,7-15H2,1-2H3.
What are the key properties of 1-[1-hydroxyheptyl(prop-2-enyl)amino]heptan-1-ol?
1-[1-hydroxyheptyl(prop-2-enyl)amino]heptan-1-ol has a molecular weight of 285.47 g/mol, XLogP of 4.05, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxyheptyl(prop-2-enyl)amino]heptan-1-ol is sourced from PubChem (CID 87378172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).