(Z)-3-methyl-5-methyliminohept-2-en-4-one

C9H15NO — CID 91610518

IUPAC(Z)-3-methyl-5-methyliminohept-2-en-4-one
SMILESC/C=C(/C)C(=O)/C(CC)=N/C
InChIInChI=1S/C9H15NO/c1-5-7(3)9(11)8(6-2)10-4/h5H,6H2,1-4H3/b7-5-,10-8+
InChIKeyLMHRXSDQTBZVRF-SUTBWYPISA-N
MW153.22 g/mol
LogP2.00
Rot. Bonds3

About (Z)-3-methyl-5-methyliminohept-2-en-4-one

(Z)-3-methyl-5-methyliminohept-2-en-4-one (PubChem CID 91610518) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (Z)-3-methyl-5-methyliminohept-2-en-4-one.

Molecular Properties

Compound Name(Z)-3-methyl-5-methyliminohept-2-en-4-one
PubChem CID91610518
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(Z)-3-methyl-5-methyliminohept-2-en-4-one
SMILESC/C=C(/C)C(=O)/C(CC)=N/C
InChIInChI=1S/C9H15NO/c1-5-7(3)9(11)8(6-2)10-4/h5H,6H2,1-4H3/b7-5-,10-8+
InChIKeyLMHRXSDQTBZVRF-SUTBWYPISA-N
XLogP2.00
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4,6,6-Tetramethyl-3(6H)-pyridinone
CID 21775038
(E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one
CID 155280906
(E)-8,8,8-trifluoro-5-methyl-7-methyliminooct-5-en-4-one
CID 155718417
2,3,6-Trimethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 57553800
2,6-Dimethyl-4-methyliminocyclohexa-2,5-dien-1-one;yttrium
CID 58194049
3-Methyl-5-methyliminohex-3-en-2-one
CID 59498255
3,6-dihydro-2H-quinolin-5-one
CID 67546033
1-(6-Methyl-2,3-dihydropyridin-5-yl)ethanone
CID 89404439
7-Ethyl-2,6-dihydroazepin-5-one
CID 90999673
(Z)-5-ethylimino-3-methylhept-2-en-4-one
CID 91558890
5-Ethylimino-7-methyl-3-methyliminooct-6-en-4-one
CID 123159502
(5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one
CID 123220309

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-5-methyliminohept-2-en-4-one?
The IUPAC name of (Z)-3-methyl-5-methyliminohept-2-en-4-one (CID 91610518) is (Z)-3-methyl-5-methyliminohept-2-en-4-one.
What is the SMILES notation for (Z)-3-methyl-5-methyliminohept-2-en-4-one?
The canonical SMILES for (Z)-3-methyl-5-methyliminohept-2-en-4-one is C/C=C(/C)C(=O)/C(CC)=N/C.
What is the InChIKey of (Z)-3-methyl-5-methyliminohept-2-en-4-one?
The InChIKey is LMHRXSDQTBZVRF-SUTBWYPISA-N. The full InChI is InChI=1S/C9H15NO/c1-5-7(3)9(11)8(6-2)10-4/h5H,6H2,1-4H3/b7-5-,10-8+.
What are the key properties of (Z)-3-methyl-5-methyliminohept-2-en-4-one?
(Z)-3-methyl-5-methyliminohept-2-en-4-one has a molecular weight of 153.22 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-5-methyliminohept-2-en-4-one is sourced from PubChem (CID 91610518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).