(3E)-5-methyl-3-[(methylideneamino)methylidene]hex-4-en-2-one

C9H13NO — CID 139401535

IUPAC(3E)-5-methyl-3-[(methylideneamino)methylidene]hex-4-en-2-one
SMILESC=N/C=C(\C=C(C)C)C(C)=O
InChIInChI=1S/C9H13NO/c1-7(2)5-9(6-10-4)8(3)11/h5-6H,4H2,1-3H3/b9-6+
InChIKeyHQSKZSHNLFZWBA-RMKNXTFCSA-N
MW151.21 g/mol
LogP2.13
Rot. Bonds3

About (3E)-5-methyl-3-[(methylideneamino)methylidene]hex-4-en-2-one

(3E)-5-methyl-3-[(methylideneamino)methylidene]hex-4-en-2-one (PubChem CID 139401535) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (3E)-5-methyl-3-[(methylideneamino)methylidene]hex-4-en-2-one.

Molecular Properties

Compound Name(3E)-5-methyl-3-[(methylideneamino)methylidene]hex-4-en-2-one
PubChem CID139401535
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(3E)-5-methyl-3-[(methylideneamino)methylidene]hex-4-en-2-one
SMILESC=N/C=C(\C=C(C)C)C(C)=O
InChIInChI=1S/C9H13NO/c1-7(2)5-9(6-10-4)8(3)11/h5-6H,4H2,1-3H3/b9-6+
InChIKeyHQSKZSHNLFZWBA-RMKNXTFCSA-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 (3E)-5-methyl-3-[(methylideneamino)methylidene]hex-4-en-2-one?
The IUPAC name of (3E)-5-methyl-3-[(methylideneamino)methylidene]hex-4-en-2-one (CID 139401535) is (3E)-5-methyl-3-[(methylideneamino)methylidene]hex-4-en-2-one.
What is the SMILES notation for (3E)-5-methyl-3-[(methylideneamino)methylidene]hex-4-en-2-one?
The canonical SMILES for (3E)-5-methyl-3-[(methylideneamino)methylidene]hex-4-en-2-one is C=N/C=C(\C=C(C)C)C(C)=O.
What is the InChIKey of (3E)-5-methyl-3-[(methylideneamino)methylidene]hex-4-en-2-one?
The InChIKey is HQSKZSHNLFZWBA-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H13NO/c1-7(2)5-9(6-10-4)8(3)11/h5-6H,4H2,1-3H3/b9-6+.
What are the key properties of (3E)-5-methyl-3-[(methylideneamino)methylidene]hex-4-en-2-one?
(3E)-5-methyl-3-[(methylideneamino)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 (3E)-5-methyl-3-[(methylideneamino)methylidene]hex-4-en-2-one is sourced from PubChem (CID 139401535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).