5-ethyl-6-imino-3-methylhepta-1,2-dien-4-one

C10H15NO — CID 123757647

IUPAC5-ethyl-6-imino-3-methylhepta-1,2-dien-4-one
SMILES[H]/N=C(\C)C(CC)C(=O)C(C)=C=C
InChIInChI=1S/C10H15NO/c1-5-7(3)10(12)9(6-2)8(4)11/h9,11H,1,6H2,2-4H3/b11-8+
InChIKeyTWOVEDYCFYYMEM-DHZHZOJOSA-N
MW165.24 g/mol
LogP2.35
Rot. Bonds4

About 5-ethyl-6-imino-3-methylhepta-1,2-dien-4-one

5-ethyl-6-imino-3-methylhepta-1,2-dien-4-one (PubChem CID 123757647) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 5-ethyl-6-imino-3-methylhepta-1,2-dien-4-one.

Molecular Properties

Compound Name5-ethyl-6-imino-3-methylhepta-1,2-dien-4-one
PubChem CID123757647
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name5-ethyl-6-imino-3-methylhepta-1,2-dien-4-one
SMILES[H]/N=C(\C)C(CC)C(=O)C(C)=C=C
InChIInChI=1S/C10H15NO/c1-5-7(3)10(12)9(6-2)8(4)11/h9,11H,1,6H2,2-4H3/b11-8+
InChIKeyTWOVEDYCFYYMEM-DHZHZOJOSA-N
XLogP2.35
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
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

4-Ethanimidoyl-2,5-dimethylhex-1-en-3-one
CID 123419651
4-Ethyl-5-imino-2-methylhex-1-en-3-one
CID 123572705
(4R)-2-imino-4-prop-1-en-2-yloctan-3-one
CID 143367330
5-Imino-2,2-dimethyl-4-methylidenehexan-3-one
CID 143854044
5-Ethanimidoylhept-6-en-3-one
CID 164175099
4-Imino-5-methylhex-1-en-3-one
CID 85888230

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-imino-3-methylhepta-1,2-dien-4-one?
The IUPAC name of 5-ethyl-6-imino-3-methylhepta-1,2-dien-4-one (CID 123757647) is 5-ethyl-6-imino-3-methylhepta-1,2-dien-4-one.
What is the SMILES notation for 5-ethyl-6-imino-3-methylhepta-1,2-dien-4-one?
The canonical SMILES for 5-ethyl-6-imino-3-methylhepta-1,2-dien-4-one is [H]/N=C(\C)C(CC)C(=O)C(C)=C=C.
What is the InChIKey of 5-ethyl-6-imino-3-methylhepta-1,2-dien-4-one?
The InChIKey is TWOVEDYCFYYMEM-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H15NO/c1-5-7(3)10(12)9(6-2)8(4)11/h9,11H,1,6H2,2-4H3/b11-8+.
What are the key properties of 5-ethyl-6-imino-3-methylhepta-1,2-dien-4-one?
5-ethyl-6-imino-3-methylhepta-1,2-dien-4-one has a molecular weight of 165.24 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-imino-3-methylhepta-1,2-dien-4-one is sourced from PubChem (CID 123757647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).