4-ethanimidoyl-2,5-dimethylhex-1-en-3-one

C10H17NO — CID 123419651

IUPAC4-ethanimidoyl-2,5-dimethylhex-1-en-3-one
SMILES[H]/N=C(\C)C(C(=O)C(=C)C)C(C)C
InChIInChI=1S/C10H17NO/c1-6(2)9(8(5)11)10(12)7(3)4/h6,9,11H,3H2,1-2,4-5H3/b11-8+
InChIKeyOOCJLGGQNGIFJA-DHZHZOJOSA-N
MW167.25 g/mol
LogP2.44
Rot. Bonds4

About 4-ethanimidoyl-2,5-dimethylhex-1-en-3-one

4-ethanimidoyl-2,5-dimethylhex-1-en-3-one (PubChem CID 123419651) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 4-ethanimidoyl-2,5-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name4-ethanimidoyl-2,5-dimethylhex-1-en-3-one
PubChem CID123419651
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name4-ethanimidoyl-2,5-dimethylhex-1-en-3-one
SMILES[H]/N=C(\C)C(C(=O)C(=C)C)C(C)C
InChIInChI=1S/C10H17NO/c1-6(2)9(8(5)11)10(12)7(3)4/h6,9,11H,3H2,1-2,4-5H3/b11-8+
InChIKeyOOCJLGGQNGIFJA-DHZHZOJOSA-N
XLogP2.44
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.44
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-Ethyl-5-imino-2-methylhex-1-en-3-one
CID 123572705
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
(6R)-2-imino-6-methyl-5-methylideneoctan-3-one
CID 163421128
(4S)-9-imino-2,4-dimethyldec-1-en-3-one
CID 158918079

Frequently Asked Questions

What is the IUPAC name of 4-ethanimidoyl-2,5-dimethylhex-1-en-3-one?
The IUPAC name of 4-ethanimidoyl-2,5-dimethylhex-1-en-3-one (CID 123419651) is 4-ethanimidoyl-2,5-dimethylhex-1-en-3-one.
What is the SMILES notation for 4-ethanimidoyl-2,5-dimethylhex-1-en-3-one?
The canonical SMILES for 4-ethanimidoyl-2,5-dimethylhex-1-en-3-one is [H]/N=C(\C)C(C(=O)C(=C)C)C(C)C.
What is the InChIKey of 4-ethanimidoyl-2,5-dimethylhex-1-en-3-one?
The InChIKey is OOCJLGGQNGIFJA-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H17NO/c1-6(2)9(8(5)11)10(12)7(3)4/h6,9,11H,3H2,1-2,4-5H3/b11-8+.
What are the key properties of 4-ethanimidoyl-2,5-dimethylhex-1-en-3-one?
4-ethanimidoyl-2,5-dimethylhex-1-en-3-one has a molecular weight of 167.25 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethanimidoyl-2,5-dimethylhex-1-en-3-one is sourced from PubChem (CID 123419651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).