1-(1-ethanimidoylcyclohexyl)-3-methylidenepentane-1,4-dione

C14H21NO2 — CID 155274383

IUPAC1-(1-ethanimidoylcyclohexyl)-3-methylidenepentane-1,4-dione
SMILES[H]/N=C(\C)C1(C(=O)CC(=C)C(C)=O)CCCCC1
InChIInChI=1S/C14H21NO2/c1-10(11(2)16)9-13(17)14(12(3)15)7-5-4-6-8-14/h15H,1,4-9H2,2-3H3/b15-12+
InChIKeyZTPBTKIJNLIBQS-NTCAYCPXSA-N
MW235.33 g/mol
LogP3.08
Rot. Bonds5

About 1-(1-ethanimidoylcyclohexyl)-3-methylidenepentane-1,4-dione

1-(1-ethanimidoylcyclohexyl)-3-methylidenepentane-1,4-dione (PubChem CID 155274383) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(1-ethanimidoylcyclohexyl)-3-methylidenepentane-1,4-dione.

Molecular Properties

Compound Name1-(1-ethanimidoylcyclohexyl)-3-methylidenepentane-1,4-dione
PubChem CID155274383
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name1-(1-ethanimidoylcyclohexyl)-3-methylidenepentane-1,4-dione
SMILES[H]/N=C(\C)C1(C(=O)CC(=C)C(C)=O)CCCCC1
InChIInChI=1S/C14H21NO2/c1-10(11(2)16)9-13(17)14(12(3)15)7-5-4-6-8-14/h15H,1,4-9H2,2-3H3/b15-12+
InChIKeyZTPBTKIJNLIBQS-NTCAYCPXSA-N
XLogP3.08
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethanimidoylcyclohexyl)-3-methylidenepentane-1,4-dione?
The IUPAC name of 1-(1-ethanimidoylcyclohexyl)-3-methylidenepentane-1,4-dione (CID 155274383) is 1-(1-ethanimidoylcyclohexyl)-3-methylidenepentane-1,4-dione.
What is the SMILES notation for 1-(1-ethanimidoylcyclohexyl)-3-methylidenepentane-1,4-dione?
The canonical SMILES for 1-(1-ethanimidoylcyclohexyl)-3-methylidenepentane-1,4-dione is [H]/N=C(\C)C1(C(=O)CC(=C)C(C)=O)CCCCC1.
What is the InChIKey of 1-(1-ethanimidoylcyclohexyl)-3-methylidenepentane-1,4-dione?
The InChIKey is ZTPBTKIJNLIBQS-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(11(2)16)9-13(17)14(12(3)15)7-5-4-6-8-14/h15H,1,4-9H2,2-3H3/b15-12+.
What are the key properties of 1-(1-ethanimidoylcyclohexyl)-3-methylidenepentane-1,4-dione?
1-(1-ethanimidoylcyclohexyl)-3-methylidenepentane-1,4-dione has a molecular weight of 235.33 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethanimidoylcyclohexyl)-3-methylidenepentane-1,4-dione is sourced from PubChem (CID 155274383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).