(E)-2-imino-4-propan-2-yloct-4-en-3-one

C11H19NO — CID 91087920

IUPAC(E)-2-imino-4-propan-2-yloct-4-en-3-one
SMILES[H]/N=C(\C)C(=O)/C(=C/CCC)C(C)C
InChIInChI=1S/C11H19NO/c1-5-6-7-10(8(2)3)11(13)9(4)12/h7-8,12H,5-6H2,1-4H3/b10-7+,12-9+
InChIKeySUGCUZRPBPREMA-NWABJRNTSA-N
MW181.28 g/mol
LogP2.98
Rot. Bonds5

About (E)-2-imino-4-propan-2-yloct-4-en-3-one

(E)-2-imino-4-propan-2-yloct-4-en-3-one (PubChem CID 91087920) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (E)-2-imino-4-propan-2-yloct-4-en-3-one.

Molecular Properties

Compound Name(E)-2-imino-4-propan-2-yloct-4-en-3-one
PubChem CID91087920
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(E)-2-imino-4-propan-2-yloct-4-en-3-one
SMILES[H]/N=C(\C)C(=O)/C(=C/CCC)C(C)C
InChIInChI=1S/C11H19NO/c1-5-6-7-10(8(2)3)11(13)9(4)12/h7-8,12H,5-6H2,1-4H3/b10-7+,12-9+
InChIKeySUGCUZRPBPREMA-NWABJRNTSA-N
XLogP2.98
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.98
H-Bond Donors ≤ 51
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

3,5-Dimethyl-1,4-benzoquinonimine
CID 129743105
2,6-Diisopropyl-4-iminocyclohexa-2,5-dien-1-one
CID 129747366
4-Imino-2,6-dimethylcyclohex-2-en-1-one
CID 178244250
2,4-Ditert-butyl-6-iminocyclohexa-2,4-dien-1-one
CID 85557317
(5E)-3-imino-6,10-dimethylundeca-5,9-dien-2-one
CID 88814103
1-(5-Imino-3-methylcyclohepta-1,6-dien-1-yl)ethanone
CID 90855946
(Z,5E)-5-ethylidene-6-imino-3-methyldec-7-en-4-one
CID 91262997
(5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one
CID 123220309
4-Ethanimidoyl-2,5-dimethylhex-1-en-3-one
CID 123419651
(E)-5-imino-3,6-dimethyloct-3-en-2-one
CID 123527531
(E)-6,7-diimino-3,4-dimethyloct-4-en-2-one
CID 123547676
4-Ethyl-5-imino-2-methylhex-1-en-3-one
CID 123572705

Frequently Asked Questions

What is the IUPAC name of (E)-2-imino-4-propan-2-yloct-4-en-3-one?
The IUPAC name of (E)-2-imino-4-propan-2-yloct-4-en-3-one (CID 91087920) is (E)-2-imino-4-propan-2-yloct-4-en-3-one.
What is the SMILES notation for (E)-2-imino-4-propan-2-yloct-4-en-3-one?
The canonical SMILES for (E)-2-imino-4-propan-2-yloct-4-en-3-one is [H]/N=C(\C)C(=O)/C(=C/CCC)C(C)C.
What is the InChIKey of (E)-2-imino-4-propan-2-yloct-4-en-3-one?
The InChIKey is SUGCUZRPBPREMA-NWABJRNTSA-N. The full InChI is InChI=1S/C11H19NO/c1-5-6-7-10(8(2)3)11(13)9(4)12/h7-8,12H,5-6H2,1-4H3/b10-7+,12-9+.
What are the key properties of (E)-2-imino-4-propan-2-yloct-4-en-3-one?
(E)-2-imino-4-propan-2-yloct-4-en-3-one has a molecular weight of 181.28 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-imino-4-propan-2-yloct-4-en-3-one is sourced from PubChem (CID 91087920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).