(E)-3,4-dimethyl-5-methyliminooct-3-en-2-one

C11H19NO — CID 145023226

IUPAC(E)-3,4-dimethyl-5-methyliminooct-3-en-2-one
SMILESCCCC(=N\C)/C(C)=C(\C)C(C)=O
InChIInChI=1S/C11H19NO/c1-6-7-11(12-5)9(3)8(2)10(4)13/h6-7H2,1-5H3/b9-8+,12-11+
InChIKeyXMVVYJNNICXPKI-MVKOLZDDSA-N
MW181.28 g/mol
LogP2.78
Rot. Bonds4

About (E)-3,4-dimethyl-5-methyliminooct-3-en-2-one

(E)-3,4-dimethyl-5-methyliminooct-3-en-2-one (PubChem CID 145023226) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (E)-3,4-dimethyl-5-methyliminooct-3-en-2-one.

Molecular Properties

Compound Name(E)-3,4-dimethyl-5-methyliminooct-3-en-2-one
PubChem CID145023226
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(E)-3,4-dimethyl-5-methyliminooct-3-en-2-one
SMILESCCCC(=N\C)/C(C)=C(\C)C(C)=O
InChIInChI=1S/C11H19NO/c1-6-7-11(12-5)9(3)8(2)10(4)13/h6-7H2,1-5H3/b9-8+,12-11+
InChIKeyXMVVYJNNICXPKI-MVKOLZDDSA-N
XLogP2.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.78
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-3,4-dimethyl-5-methyliminooct-3-en-2-one?
The IUPAC name of (E)-3,4-dimethyl-5-methyliminooct-3-en-2-one (CID 145023226) is (E)-3,4-dimethyl-5-methyliminooct-3-en-2-one.
What is the SMILES notation for (E)-3,4-dimethyl-5-methyliminooct-3-en-2-one?
The canonical SMILES for (E)-3,4-dimethyl-5-methyliminooct-3-en-2-one is CCCC(=N\C)/C(C)=C(\C)C(C)=O.
What is the InChIKey of (E)-3,4-dimethyl-5-methyliminooct-3-en-2-one?
The InChIKey is XMVVYJNNICXPKI-MVKOLZDDSA-N. The full InChI is InChI=1S/C11H19NO/c1-6-7-11(12-5)9(3)8(2)10(4)13/h6-7H2,1-5H3/b9-8+,12-11+.
What are the key properties of (E)-3,4-dimethyl-5-methyliminooct-3-en-2-one?
(E)-3,4-dimethyl-5-methyliminooct-3-en-2-one has a molecular weight of 181.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4-dimethyl-5-methyliminooct-3-en-2-one is sourced from PubChem (CID 145023226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).