3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one

C10H17NO — CID 123346614

IUPAC3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one
SMILESCC/N=C(\C)C(C(C)=O)=C(C)C
InChIInChI=1S/C10H17NO/c1-6-11-8(4)10(7(2)3)9(5)12/h6H2,1-5H3/b11-8+
InChIKeyIJYWYFQKXLWTLH-DHZHZOJOSA-N
MW167.25 g/mol
LogP2.39
Rot. Bonds3

About 3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one

3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one (PubChem CID 123346614) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one
PubChem CID123346614
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one
SMILESCC/N=C(\C)C(C(C)=O)=C(C)C
InChIInChI=1S/C10H17NO/c1-6-11-8(4)10(7(2)3)9(5)12/h6H2,1-5H3/b11-8+
InChIKeyIJYWYFQKXLWTLH-DHZHZOJOSA-N
XLogP2.39
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.39
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

(Z)-3-ethyl-5-methylimino-4-(trifluoromethyl)hex-3-en-2-one
CID 123477052
4,5,6-trimethyl-2H-pyridin-3-one
CID 20652899
2,3,5,6-Tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 22979279
5-methyl-4-propan-2-ylidene-2H-pyrrol-3-one
CID 59887606
(4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-5-methyl-2H-pyrrol-3-one
CID 59887614
4-(3,4-dimethylpent-3-en-2-ylidene)-5-methyl-2H-pyrrol-3-one
CID 72588155
1-(6-Methyl-2,3-dihydropyridin-5-yl)ethanone
CID 89404439
(Z)-5-ethylimino-3-methylhept-2-en-4-one
CID 91558890
1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone
CID 97298650
3-(2-Methyliminocyclohexylidene)butan-2-one
CID 123242686
4-chloro-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one
CID 123410463
(E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one
CID 142620524

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one?
The IUPAC name of 3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one (CID 123346614) is 3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one.
What is the SMILES notation for 3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one?
The canonical SMILES for 3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one is CC/N=C(\C)C(C(C)=O)=C(C)C.
What is the InChIKey of 3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one?
The InChIKey is IJYWYFQKXLWTLH-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H17NO/c1-6-11-8(4)10(7(2)3)9(5)12/h6H2,1-5H3/b11-8+.
What are the key properties of 3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one?
3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one has a molecular weight of 167.25 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one is sourced from PubChem (CID 123346614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).