(2R,3E)-3-ethenyl-1-(methylamino)hexa-3,5-dien-2-ol

C9H15NO — CID 177168631

IUPAC(2R,3E)-3-ethenyl-1-(methylamino)hexa-3,5-dien-2-ol
SMILESC=C/C=C(\C=C)[C@@H](O)CNC
InChIInChI=1S/C9H15NO/c1-4-6-8(5-2)9(11)7-10-3/h4-6,9-11H,1-2,7H2,3H3/b8-6+/t9-/m0/s1
InChIKeyDMUASIWIXOULOH-ORZBULNSSA-N
MW153.22 g/mol
LogP0.87
Rot. Bonds5

About (2R,3E)-3-ethenyl-1-(methylamino)hexa-3,5-dien-2-ol

(2R,3E)-3-ethenyl-1-(methylamino)hexa-3,5-dien-2-ol (PubChem CID 177168631) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (2R,3E)-3-ethenyl-1-(methylamino)hexa-3,5-dien-2-ol.

Molecular Properties

Compound Name(2R,3E)-3-ethenyl-1-(methylamino)hexa-3,5-dien-2-ol
PubChem CID177168631
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(2R,3E)-3-ethenyl-1-(methylamino)hexa-3,5-dien-2-ol
SMILESC=C/C=C(\C=C)[C@@H](O)CNC
InChIInChI=1S/C9H15NO/c1-4-6-8(5-2)9(11)7-10-3/h4-6,9-11H,1-2,7H2,3H3/b8-6+/t9-/m0/s1
InChIKeyDMUASIWIXOULOH-ORZBULNSSA-N
XLogP0.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3E)-3-ethenyl-1-(methylamino)hexa-3,5-dien-2-ol?
The IUPAC name of (2R,3E)-3-ethenyl-1-(methylamino)hexa-3,5-dien-2-ol (CID 177168631) is (2R,3E)-3-ethenyl-1-(methylamino)hexa-3,5-dien-2-ol.
What is the SMILES notation for (2R,3E)-3-ethenyl-1-(methylamino)hexa-3,5-dien-2-ol?
The canonical SMILES for (2R,3E)-3-ethenyl-1-(methylamino)hexa-3,5-dien-2-ol is C=C/C=C(\C=C)[C@@H](O)CNC.
What is the InChIKey of (2R,3E)-3-ethenyl-1-(methylamino)hexa-3,5-dien-2-ol?
The InChIKey is DMUASIWIXOULOH-ORZBULNSSA-N. The full InChI is InChI=1S/C9H15NO/c1-4-6-8(5-2)9(11)7-10-3/h4-6,9-11H,1-2,7H2,3H3/b8-6+/t9-/m0/s1.
What are the key properties of (2R,3E)-3-ethenyl-1-(methylamino)hexa-3,5-dien-2-ol?
(2R,3E)-3-ethenyl-1-(methylamino)hexa-3,5-dien-2-ol has a molecular weight of 153.22 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E)-3-ethenyl-1-(methylamino)hexa-3,5-dien-2-ol is sourced from PubChem (CID 177168631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).