4-ethyl-5-imino-2-methylhex-1-en-3-one

C9H15NO — CID 123572705

IUPAC4-ethyl-5-imino-2-methylhex-1-en-3-one
SMILES[H]/N=C(\C)C(CC)C(=O)C(=C)C
InChIInChI=1S/C9H15NO/c1-5-8(7(4)10)9(11)6(2)3/h8,10H,2,5H2,1,3-4H3/b10-7+
InChIKeyBITXSAMUIGYSCS-JXMROGBWSA-N
MW153.22 g/mol
LogP2.20
Rot. Bonds4

About 4-ethyl-5-imino-2-methylhex-1-en-3-one

4-ethyl-5-imino-2-methylhex-1-en-3-one (PubChem CID 123572705) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 4-ethyl-5-imino-2-methylhex-1-en-3-one.

Molecular Properties

Compound Name4-ethyl-5-imino-2-methylhex-1-en-3-one
PubChem CID123572705
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name4-ethyl-5-imino-2-methylhex-1-en-3-one
SMILES[H]/N=C(\C)C(CC)C(=O)C(=C)C
InChIInChI=1S/C9H15NO/c1-5-8(7(4)10)9(11)6(2)3/h8,10H,2,5H2,1,3-4H3/b10-7+
InChIKeyBITXSAMUIGYSCS-JXMROGBWSA-N
XLogP2.20
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.20
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

(E)-2-imino-4-propan-2-yloct-4-en-3-one
CID 91087920
4-Ethanimidoyl-2,5-dimethylhex-1-en-3-one
CID 123419651
5-Ethyl-6-imino-3-methylhepta-1,2-dien-4-one
CID 123757647
(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
(4S)-9-imino-2,4-dimethyldec-1-en-3-one
CID 158918079

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-imino-2-methylhex-1-en-3-one?
The IUPAC name of 4-ethyl-5-imino-2-methylhex-1-en-3-one (CID 123572705) is 4-ethyl-5-imino-2-methylhex-1-en-3-one.
What is the SMILES notation for 4-ethyl-5-imino-2-methylhex-1-en-3-one?
The canonical SMILES for 4-ethyl-5-imino-2-methylhex-1-en-3-one is [H]/N=C(\C)C(CC)C(=O)C(=C)C.
What is the InChIKey of 4-ethyl-5-imino-2-methylhex-1-en-3-one?
The InChIKey is BITXSAMUIGYSCS-JXMROGBWSA-N. The full InChI is InChI=1S/C9H15NO/c1-5-8(7(4)10)9(11)6(2)3/h8,10H,2,5H2,1,3-4H3/b10-7+.
What are the key properties of 4-ethyl-5-imino-2-methylhex-1-en-3-one?
4-ethyl-5-imino-2-methylhex-1-en-3-one has a molecular weight of 153.22 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-imino-2-methylhex-1-en-3-one is sourced from PubChem (CID 123572705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).