2-ethyl-2-[[(E)-5-methylhex-2-enyl]amino]propane-1,3-diol

C12H25NO2 — CID 59434652

IUPAC2-ethyl-2-[[(E)-5-methylhex-2-enyl]amino]propane-1,3-diol
SMILESCCC(CO)(CO)NC/C=C/CC(C)C
InChIInChI=1S/C12H25NO2/c1-4-12(9-14,10-15)13-8-6-5-7-11(2)3/h5-6,11,13-15H,4,7-10H2,1-3H3/b6-5+
InChIKeyAOUIYNQJOVWTPY-AATRIKPKSA-N
MW215.34 g/mol
LogP1.31
Rot. Bonds8

About 2-ethyl-2-[[(E)-5-methylhex-2-enyl]amino]propane-1,3-diol

2-ethyl-2-[[(E)-5-methylhex-2-enyl]amino]propane-1,3-diol (PubChem CID 59434652) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 2-ethyl-2-[[(E)-5-methylhex-2-enyl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[[(E)-5-methylhex-2-enyl]amino]propane-1,3-diol
PubChem CID59434652
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name2-ethyl-2-[[(E)-5-methylhex-2-enyl]amino]propane-1,3-diol
SMILESCCC(CO)(CO)NC/C=C/CC(C)C
InChIInChI=1S/C12H25NO2/c1-4-12(9-14,10-15)13-8-6-5-7-11(2)3/h5-6,11,13-15H,4,7-10H2,1-3H3/b6-5+
InChIKeyAOUIYNQJOVWTPY-AATRIKPKSA-N
XLogP1.31
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(E)-5-methylhex-2-enyl]amino]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[[(E)-5-methylhex-2-enyl]amino]propane-1,3-diol (CID 59434652) is 2-ethyl-2-[[(E)-5-methylhex-2-enyl]amino]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[[(E)-5-methylhex-2-enyl]amino]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[[(E)-5-methylhex-2-enyl]amino]propane-1,3-diol is CCC(CO)(CO)NC/C=C/CC(C)C.
What is the InChIKey of 2-ethyl-2-[[(E)-5-methylhex-2-enyl]amino]propane-1,3-diol?
The InChIKey is AOUIYNQJOVWTPY-AATRIKPKSA-N. The full InChI is InChI=1S/C12H25NO2/c1-4-12(9-14,10-15)13-8-6-5-7-11(2)3/h5-6,11,13-15H,4,7-10H2,1-3H3/b6-5+.
What are the key properties of 2-ethyl-2-[[(E)-5-methylhex-2-enyl]amino]propane-1,3-diol?
2-ethyl-2-[[(E)-5-methylhex-2-enyl]amino]propane-1,3-diol has a molecular weight of 215.34 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(E)-5-methylhex-2-enyl]amino]propane-1,3-diol is sourced from PubChem (CID 59434652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).