(5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one

C10H15NO — CID 123220309

IUPAC(5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one
SMILES[H]/N=C(C)/C(=C/C)C(=O)C=C(C)C
InChIInChI=1S/C10H15NO/c1-5-9(8(4)11)10(12)6-7(2)3/h5-6,11H,1-4H3/b9-5-,11-8+
InChIKeySFPATSJSNWIRNK-WZGGBKBVSA-N
MW165.24 g/mol
LogP2.51
Rot. Bonds3

About (5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one

(5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one (PubChem CID 123220309) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one.

Molecular Properties

Compound Name(5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one
PubChem CID123220309
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one
SMILES[H]/N=C(C)/C(=C/C)C(=O)C=C(C)C
InChIInChI=1S/C10H15NO/c1-5-9(8(4)11)10(12)6-7(2)3/h5-6,11H,1-4H3/b9-5-,11-8+
InChIKeySFPATSJSNWIRNK-WZGGBKBVSA-N
XLogP2.51
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.51
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

Diethylquinoneimine
CID 150565
2,5-Cyclohexadien-1-one, 3,5-dimethyl-4-imino-
CID 3076715
4-Imino-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 20496336
Methylbenzoquinone monoimine
CID 20516795
Acetyl-p-benzoquinone imine
CID 57237125
2-Ethyl-benzoquinone imine
CID 132277171
(E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one
CID 123392429
1-(6-Iminocyclohexa-1,3-dien-1-yl)ethanone
CID 134843797
2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexa-2,5-diene-1,4-dione
CID 154720167
3-Ethyl-4-imino-5-methyl-2,5-cyclohexadien-1-one
CID 3075771
(E)-7,7-difluoro-6-imino-4-prop-1-enyloct-4-en-3-one
CID 155718511
(3E,5E)-3-ethanimidoyl-5-fluorohepta-3,5-dien-2-one
CID 168203342

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one?
The IUPAC name of (5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one (CID 123220309) is (5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one.
What is the SMILES notation for (5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one?
The canonical SMILES for (5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one is [H]/N=C(C)/C(=C/C)C(=O)C=C(C)C.
What is the InChIKey of (5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one?
The InChIKey is SFPATSJSNWIRNK-WZGGBKBVSA-N. The full InChI is InChI=1S/C10H15NO/c1-5-9(8(4)11)10(12)6-7(2)3/h5-6,11H,1-4H3/b9-5-,11-8+.
What are the key properties of (5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one?
(5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one has a molecular weight of 165.24 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one is sourced from PubChem (CID 123220309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).