(E)-2,2-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]hex-4-en-3-one

C11H17NO — CID 138467650

IUPAC(E)-2,2-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]hex-4-en-3-one
SMILESC=N/C=C\C(=C/C)C(=O)C(C)(C)C
InChIInChI=1S/C11H17NO/c1-6-9(7-8-12-5)10(13)11(2,3)4/h6-8H,5H2,1-4H3/b8-7-,9-6+
InChIKeyKLBBMYRLRJSGMG-SOKJVCRVSA-N
MW179.26 g/mol
LogP2.76
Rot. Bonds3

About (E)-2,2-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]hex-4-en-3-one

(E)-2,2-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]hex-4-en-3-one (PubChem CID 138467650) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (E)-2,2-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]hex-4-en-3-one.

Molecular Properties

Compound Name(E)-2,2-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]hex-4-en-3-one
PubChem CID138467650
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(E)-2,2-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]hex-4-en-3-one
SMILESC=N/C=C\C(=C/C)C(=O)C(C)(C)C
InChIInChI=1S/C11H17NO/c1-6-9(7-8-12-5)10(13)11(2,3)4/h6-8H,5H2,1-4H3/b8-7-,9-6+
InChIKeyKLBBMYRLRJSGMG-SOKJVCRVSA-N
XLogP2.76
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.76
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)-2,2-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]hex-4-en-3-one?
The IUPAC name of (E)-2,2-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]hex-4-en-3-one (CID 138467650) is (E)-2,2-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]hex-4-en-3-one.
What is the SMILES notation for (E)-2,2-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]hex-4-en-3-one?
The canonical SMILES for (E)-2,2-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]hex-4-en-3-one is C=N/C=C\C(=C/C)C(=O)C(C)(C)C.
What is the InChIKey of (E)-2,2-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]hex-4-en-3-one?
The InChIKey is KLBBMYRLRJSGMG-SOKJVCRVSA-N. The full InChI is InChI=1S/C11H17NO/c1-6-9(7-8-12-5)10(13)11(2,3)4/h6-8H,5H2,1-4H3/b8-7-,9-6+.
What are the key properties of (E)-2,2-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]hex-4-en-3-one?
(E)-2,2-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]hex-4-en-3-one has a molecular weight of 179.26 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2-dimethyl-4-[(Z)-2-(methylideneamino)ethenyl]hex-4-en-3-one is sourced from PubChem (CID 138467650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).