1-[1-hydroxyprop-2-enyl(pentyl)amino]prop-2-en-1-ol

C11H21NO2 — CID 87856576

IUPAC1-[1-hydroxyprop-2-enyl(pentyl)amino]prop-2-en-1-ol
SMILESC=CC(O)N(CCCCC)C(O)C=C
InChIInChI=1S/C11H21NO2/c1-4-7-8-9-12(10(13)5-2)11(14)6-3/h5-6,10-11,13-14H,2-4,7-9H2,1H3
InChIKeyLCMWJXOMLBIIDT-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.49
Rot. Bonds8

About 1-[1-hydroxyprop-2-enyl(pentyl)amino]prop-2-en-1-ol

1-[1-hydroxyprop-2-enyl(pentyl)amino]prop-2-en-1-ol (PubChem CID 87856576) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 1-[1-hydroxyprop-2-enyl(pentyl)amino]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[1-hydroxyprop-2-enyl(pentyl)amino]prop-2-en-1-ol
PubChem CID87856576
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name1-[1-hydroxyprop-2-enyl(pentyl)amino]prop-2-en-1-ol
SMILESC=CC(O)N(CCCCC)C(O)C=C
InChIInChI=1S/C11H21NO2/c1-4-7-8-9-12(10(13)5-2)11(14)6-3/h5-6,10-11,13-14H,2-4,7-9H2,1H3
InChIKeyLCMWJXOMLBIIDT-UHFFFAOYSA-N
XLogP1.49
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.49
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-hydroxyprop-2-enyl(pentyl)amino]prop-2-en-1-ol?
The IUPAC name of 1-[1-hydroxyprop-2-enyl(pentyl)amino]prop-2-en-1-ol (CID 87856576) is 1-[1-hydroxyprop-2-enyl(pentyl)amino]prop-2-en-1-ol.
What is the SMILES notation for 1-[1-hydroxyprop-2-enyl(pentyl)amino]prop-2-en-1-ol?
The canonical SMILES for 1-[1-hydroxyprop-2-enyl(pentyl)amino]prop-2-en-1-ol is C=CC(O)N(CCCCC)C(O)C=C.
What is the InChIKey of 1-[1-hydroxyprop-2-enyl(pentyl)amino]prop-2-en-1-ol?
The InChIKey is LCMWJXOMLBIIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-4-7-8-9-12(10(13)5-2)11(14)6-3/h5-6,10-11,13-14H,2-4,7-9H2,1H3.
What are the key properties of 1-[1-hydroxyprop-2-enyl(pentyl)amino]prop-2-en-1-ol?
1-[1-hydroxyprop-2-enyl(pentyl)amino]prop-2-en-1-ol has a molecular weight of 199.29 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxyprop-2-enyl(pentyl)amino]prop-2-en-1-ol is sourced from PubChem (CID 87856576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).