2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;(NE)-N-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)hydroxylamine;propan-2-one;N-propan-2-ylidenehydroxylamine

C26H42N2O4 — CID 172919739

IUPAC2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;(NE)-N-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)hydroxylamine;propan-2-one;N-propan-2-ylidenehydroxylamine
SMILESC=C(C)C1CC=C(C)/C(=N/O)C1.C=C(C)C1CC=C(C)C(=O)C1.CC(C)=NO.CC(C)=O
InChIInChI=1S/C10H15NO.C10H14O.C3H7NO.C3H6O/c1-7(2)9-5-4-8(3)10(6-9)11-12;1-7(2)9-5-4-8(3)10(11)6-9;1-3(2)4-5;1-3(2)4/h4,9,12H,1,5-6H2,2-3H3;4,9H,1,5-6H2,2-3H3;5H,1-2H3;1-2H3/b11-10+;;;
InChIKeyXIOQAUOAIQOFPP-QFVIODRTSA-N
MW446.63 g/mol
LogP6.69
Rot. Bonds2

About 2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;(NE)-N-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)hydroxylamine;propan-2-one;N-propan-2-ylidenehydroxylamine

2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;(NE)-N-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)hydroxylamine;propan-2-one;N-propan-2-ylidenehydroxylamine (PubChem CID 172919739) has the molecular formula C26H42N2O4 and a molecular weight of 446.63 g/mol. Its IUPAC name is 2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;(NE)-N-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)hydroxylamine;propan-2-one;N-propan-2-ylidenehydroxylamine.

Molecular Properties

Compound Name2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;(NE)-N-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)hydroxylamine;propan-2-one;N-propan-2-ylidenehydroxylamine
PubChem CID172919739
Molecular FormulaC26H42N2O4
Molecular Weight446.63 g/mol
Exact Mass446.31
IUPAC Name2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;(NE)-N-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)hydroxylamine;propan-2-one;N-propan-2-ylidenehydroxylamine
SMILESC=C(C)C1CC=C(C)/C(=N/O)C1.C=C(C)C1CC=C(C)C(=O)C1.CC(C)=NO.CC(C)=O
InChIInChI=1S/C10H15NO.C10H14O.C3H7NO.C3H6O/c1-7(2)9-5-4-8(3)10(6-9)11-12;1-7(2)9-5-4-8(3)10(11)6-9;1-3(2)4-5;1-3(2)4/h4,9,12H,1,5-6H2,2-3H3;4,9H,1,5-6H2,2-3H3;5H,1-2H3;1-2H3/b11-10+;;;
InChIKeyXIOQAUOAIQOFPP-QFVIODRTSA-N
XLogP6.69
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6,6-Trimethyl-4-[(3,5,5-trimethyl-4-oxocyclohex-2-en-1-ylidene)hydrazinylidene]cyclohex-2-en-1-one
CID 59958370
azane;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;(NE)-N-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)hydroxylamine;molecular hydrogen
CID 172962853
(5S)-4-[(6R)-4-hydroxyimino-6-methylcyclohex-2-en-1-ylidene]-5,6-dimethylcyclohex-2-en-1-one
CID 173785181
(8E)-8-hydroxyimino-4,6-dimethylbicyclo[3.3.1]nona-3,6-dien-2-one
CID 13203990
6-Hydroxyimino-4,8-dimethylbicyclo[3.3.1]nona-3,7-dien-2-one
CID 71318561
8-Hydroxyimino-4,6-dimethylbicyclo[3.3.1]nona-3,6-dien-2-one
CID 71318562
(6Z)-6-hydroxyimino-4,8-dimethylbicyclo[3.3.1]nona-3,7-dien-2-one
CID 131862952
(8Z)-8-hydroxyimino-4,6-dimethylbicyclo[3.3.1]nona-3,6-dien-2-one
CID 131862953

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;(NE)-N-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)hydroxylamine;propan-2-one;N-propan-2-ylidenehydroxylamine?
The IUPAC name of 2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;(NE)-N-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)hydroxylamine;propan-2-one;N-propan-2-ylidenehydroxylamine (CID 172919739) is 2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;(NE)-N-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)hydroxylamine;propan-2-one;N-propan-2-ylidenehydroxylamine.
What is the SMILES notation for 2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;(NE)-N-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)hydroxylamine;propan-2-one;N-propan-2-ylidenehydroxylamine?
The canonical SMILES for 2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;(NE)-N-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)hydroxylamine;propan-2-one;N-propan-2-ylidenehydroxylamine is C=C(C)C1CC=C(C)/C(=N/O)C1.C=C(C)C1CC=C(C)C(=O)C1.CC(C)=NO.CC(C)=O.
What is the InChIKey of 2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;(NE)-N-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)hydroxylamine;propan-2-one;N-propan-2-ylidenehydroxylamine?
The InChIKey is XIOQAUOAIQOFPP-QFVIODRTSA-N. The full InChI is InChI=1S/C10H15NO.C10H14O.C3H7NO.C3H6O/c1-7(2)9-5-4-8(3)10(6-9)11-12;1-7(2)9-5-4-8(3)10(11)6-9;1-3(2)4-5;1-3(2)4/h4,9,12H,1,5-6H2,2-3H3;4,9H,1,5-6H2,2-3H3;5H,1-2H3;1-2H3/b11-10+;;;.
What are the key properties of 2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;(NE)-N-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)hydroxylamine;propan-2-one;N-propan-2-ylidenehydroxylamine?
2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;(NE)-N-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)hydroxylamine;propan-2-one;N-propan-2-ylidenehydroxylamine has a molecular weight of 446.63 g/mol, XLogP of 6.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;(NE)-N-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)hydroxylamine;propan-2-one;N-propan-2-ylidenehydroxylamine is sourced from PubChem (CID 172919739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).