(Z)-4-methyl-3-(methyliminomethyl)hex-3-en-2-one

C9H15NO — CID 138498265

IUPAC(Z)-4-methyl-3-(methyliminomethyl)hex-3-en-2-one
SMILESCC/C(C)=C(/C=N/C)C(C)=O
InChIInChI=1S/C9H15NO/c1-5-7(2)9(6-10-4)8(3)11/h6H,5H2,1-4H3/b9-7-,10-6+
InChIKeyDDPOTXKECVVBQS-ODUODFHUSA-N
MW153.22 g/mol
LogP2.00
Rot. Bonds3

About (Z)-4-methyl-3-(methyliminomethyl)hex-3-en-2-one

(Z)-4-methyl-3-(methyliminomethyl)hex-3-en-2-one (PubChem CID 138498265) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (Z)-4-methyl-3-(methyliminomethyl)hex-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-methyl-3-(methyliminomethyl)hex-3-en-2-one
PubChem CID138498265
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(Z)-4-methyl-3-(methyliminomethyl)hex-3-en-2-one
SMILESCC/C(C)=C(/C=N/C)C(C)=O
InChIInChI=1S/C9H15NO/c1-5-7(2)9(6-10-4)8(3)11/h6H,5H2,1-4H3/b9-7-,10-6+
InChIKeyDDPOTXKECVVBQS-ODUODFHUSA-N
XLogP2.00
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.00
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-methyl-3-(methyliminomethyl)hex-3-en-2-one?
The IUPAC name of (Z)-4-methyl-3-(methyliminomethyl)hex-3-en-2-one (CID 138498265) is (Z)-4-methyl-3-(methyliminomethyl)hex-3-en-2-one.
What is the SMILES notation for (Z)-4-methyl-3-(methyliminomethyl)hex-3-en-2-one?
The canonical SMILES for (Z)-4-methyl-3-(methyliminomethyl)hex-3-en-2-one is CC/C(C)=C(/C=N/C)C(C)=O.
What is the InChIKey of (Z)-4-methyl-3-(methyliminomethyl)hex-3-en-2-one?
The InChIKey is DDPOTXKECVVBQS-ODUODFHUSA-N. The full InChI is InChI=1S/C9H15NO/c1-5-7(2)9(6-10-4)8(3)11/h6H,5H2,1-4H3/b9-7-,10-6+.
What are the key properties of (Z)-4-methyl-3-(methyliminomethyl)hex-3-en-2-one?
(Z)-4-methyl-3-(methyliminomethyl)hex-3-en-2-one has a molecular weight of 153.22 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methyl-3-(methyliminomethyl)hex-3-en-2-one is sourced from PubChem (CID 138498265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).