(E)-5-(methylamino)hex-3-en-2-one

C7H13NO — CID 20683668

IUPAC(E)-5-(methylamino)hex-3-en-2-one
SMILESCNC(C)/C=C/C(C)=O
InChIInChI=1S/C7H13NO/c1-6(8-3)4-5-7(2)9/h4-6,8H,1-3H3/b5-4+
InChIKeyPMAPGPDXXIJPBY-SNAWJCMRSA-N
MW127.19 g/mol
LogP0.74
Rot. Bonds3

About (E)-5-(methylamino)hex-3-en-2-one

(E)-5-(methylamino)hex-3-en-2-one (PubChem CID 20683668) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is (E)-5-(methylamino)hex-3-en-2-one.

Molecular Properties

Compound Name(E)-5-(methylamino)hex-3-en-2-one
PubChem CID20683668
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name(E)-5-(methylamino)hex-3-en-2-one
SMILESCNC(C)/C=C/C(C)=O
InChIInChI=1S/C7H13NO/c1-6(8-3)4-5-7(2)9/h4-6,8H,1-3H3/b5-4+
InChIKeyPMAPGPDXXIJPBY-SNAWJCMRSA-N
XLogP0.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(methylamino)hex-3-en-2-one?
The IUPAC name of (E)-5-(methylamino)hex-3-en-2-one (CID 20683668) is (E)-5-(methylamino)hex-3-en-2-one.
What is the SMILES notation for (E)-5-(methylamino)hex-3-en-2-one?
The canonical SMILES for (E)-5-(methylamino)hex-3-en-2-one is CNC(C)/C=C/C(C)=O.
What is the InChIKey of (E)-5-(methylamino)hex-3-en-2-one?
The InChIKey is PMAPGPDXXIJPBY-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H13NO/c1-6(8-3)4-5-7(2)9/h4-6,8H,1-3H3/b5-4+.
What are the key properties of (E)-5-(methylamino)hex-3-en-2-one?
(E)-5-(methylamino)hex-3-en-2-one has a molecular weight of 127.19 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(methylamino)hex-3-en-2-one is sourced from PubChem (CID 20683668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).