(3E)-2-(propylamino)hexa-1,3-dien-3-ol

C9H17NO — CID 166783149

IUPAC(3E)-2-(propylamino)hexa-1,3-dien-3-ol
SMILESC=C(NCCC)/C(O)=C\CC
InChIInChI=1S/C9H17NO/c1-4-6-9(11)8(3)10-7-5-2/h6,10-11H,3-5,7H2,1-2H3/b9-6+
InChIKeyMVHGHFZNNZVEAZ-RMKNXTFCSA-N
MW155.24 g/mol
LogP2.35
Rot. Bonds5

About (3E)-2-(propylamino)hexa-1,3-dien-3-ol

(3E)-2-(propylamino)hexa-1,3-dien-3-ol (PubChem CID 166783149) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (3E)-2-(propylamino)hexa-1,3-dien-3-ol.

Molecular Properties

Compound Name(3E)-2-(propylamino)hexa-1,3-dien-3-ol
PubChem CID166783149
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(3E)-2-(propylamino)hexa-1,3-dien-3-ol
SMILESC=C(NCCC)/C(O)=C\CC
InChIInChI=1S/C9H17NO/c1-4-6-9(11)8(3)10-7-5-2/h6,10-11H,3-5,7H2,1-2H3/b9-6+
InChIKeyMVHGHFZNNZVEAZ-RMKNXTFCSA-N
XLogP2.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-(propylamino)hexa-1,3-dien-3-ol?
The IUPAC name of (3E)-2-(propylamino)hexa-1,3-dien-3-ol (CID 166783149) is (3E)-2-(propylamino)hexa-1,3-dien-3-ol.
What is the SMILES notation for (3E)-2-(propylamino)hexa-1,3-dien-3-ol?
The canonical SMILES for (3E)-2-(propylamino)hexa-1,3-dien-3-ol is C=C(NCCC)/C(O)=C\CC.
What is the InChIKey of (3E)-2-(propylamino)hexa-1,3-dien-3-ol?
The InChIKey is MVHGHFZNNZVEAZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H17NO/c1-4-6-9(11)8(3)10-7-5-2/h6,10-11H,3-5,7H2,1-2H3/b9-6+.
What are the key properties of (3E)-2-(propylamino)hexa-1,3-dien-3-ol?
(3E)-2-(propylamino)hexa-1,3-dien-3-ol has a molecular weight of 155.24 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-(propylamino)hexa-1,3-dien-3-ol is sourced from PubChem (CID 166783149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).