(E,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-one

C9H13NO — CID 91205916

IUPAC(E,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-one
SMILESC/C=C/C(=C\N=C\C)C(C)=O
InChIInChI=1S/C9H13NO/c1-4-6-9(8(3)11)7-10-5-2/h4-7H,1-3H3/b6-4+,9-7+,10-5+
InChIKeyBYDOAGOKIQZYEG-MKFXOASJSA-N
MW151.21 g/mol
LogP2.13
Rot. Bonds3

About (E,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-one

(E,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-one (PubChem CID 91205916) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (E,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-one.

Molecular Properties

Compound Name(E,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-one
PubChem CID91205916
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(E,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-one
SMILESC/C=C/C(=C\N=C\C)C(C)=O
InChIInChI=1S/C9H13NO/c1-4-6-9(8(3)11)7-10-5-2/h4-7H,1-3H3/b6-4+,9-7+,10-5+
InChIKeyBYDOAGOKIQZYEG-MKFXOASJSA-N
XLogP2.13
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-one?
The IUPAC name of (E,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-one (CID 91205916) is (E,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-one.
What is the SMILES notation for (E,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-one?
The canonical SMILES for (E,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-one is C/C=C/C(=C\N=C\C)C(C)=O.
What is the InChIKey of (E,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-one?
The InChIKey is BYDOAGOKIQZYEG-MKFXOASJSA-N. The full InChI is InChI=1S/C9H13NO/c1-4-6-9(8(3)11)7-10-5-2/h4-7H,1-3H3/b6-4+,9-7+,10-5+.
What are the key properties of (E,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-one?
(E,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-one has a molecular weight of 151.21 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-one is sourced from PubChem (CID 91205916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).