5-ethanimidoyl-2,6,6-trimethyl-1-[1-methyl-2-(3-oxobutan-2-yl)cyclopropyl]hept-2-en-4-one

C20H33NO2 — CID 91076788

IUPAC5-ethanimidoyl-2,6,6-trimethyl-1-[1-methyl-2-(3-oxobutan-2-yl)cyclopropyl]hept-2-en-4-one
SMILES[H]/N=C(\C)C(C(=O)C=C(C)CC1(C)CC1C(C)C(C)=O)C(C)(C)C
InChIInChI=1S/C20H33NO2/c1-12(9-17(23)18(14(3)21)19(5,6)7)10-20(8)11-16(20)13(2)15(4)22/h9,13,16,18,21H,10-11H2,1-8H3/b12-9?,21-14+
InChIKeyWPMZYWVZPSIFNS-RWKGHWKISA-N
MW319.49 g/mol
LogP4.85
Rot. Bonds7

About 5-ethanimidoyl-2,6,6-trimethyl-1-[1-methyl-2-(3-oxobutan-2-yl)cyclopropyl]hept-2-en-4-one

5-ethanimidoyl-2,6,6-trimethyl-1-[1-methyl-2-(3-oxobutan-2-yl)cyclopropyl]hept-2-en-4-one (PubChem CID 91076788) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 5-ethanimidoyl-2,6,6-trimethyl-1-[1-methyl-2-(3-oxobutan-2-yl)cyclopropyl]hept-2-en-4-one.

Molecular Properties

Compound Name5-ethanimidoyl-2,6,6-trimethyl-1-[1-methyl-2-(3-oxobutan-2-yl)cyclopropyl]hept-2-en-4-one
PubChem CID91076788
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name5-ethanimidoyl-2,6,6-trimethyl-1-[1-methyl-2-(3-oxobutan-2-yl)cyclopropyl]hept-2-en-4-one
SMILES[H]/N=C(\C)C(C(=O)C=C(C)CC1(C)CC1C(C)C(C)=O)C(C)(C)C
InChIInChI=1S/C20H33NO2/c1-12(9-17(23)18(14(3)21)19(5,6)7)10-20(8)11-16(20)13(2)15(4)22/h9,13,16,18,21H,10-11H2,1-8H3/b12-9?,21-14+
InChIKeyWPMZYWVZPSIFNS-RWKGHWKISA-N
XLogP4.85
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.85
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'}

Analyze 5-ethanimidoyl-2,6,6-trimethyl-1-[1-methyl-2-(3-oxobutan-2-yl)cyclopropyl]hept-2-en-4-one with MolForge

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Launch Full Analysis

Related Compounds

Di-t-butyl-1,4-benzoquinonimine
CID 129745327
(9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one
CID 90875133
10-Ethanimidoyl-3,7,11,11-tetramethyldodec-7-ene-2,9-dione
CID 91000485
1-(1,2,3,4,4a,5,6,9,10,10a-Decahydrobenzo[8]annulen-7-yl)-6-imino-7,7-dimethyloctane-1,5-dione
CID 91045740
4-(3-Imino-4,4-dimethylpentanoyl)-5-methylcyclohex-3-en-1-one
CID 91273740
2-Imino-6,10-dimethyl-4-(2-methylhex-4-enyl)undec-4-ene-3,8-dione
CID 123665049
3-[3-(3-Imino-4-oxocyclopentyl)butyl]-4-methylcyclohex-2-en-1-one
CID 129082871
(Z)-5-(4-iminopentan-2-yl)-5-methyldec-7-en-4-one
CID 129233475
3-(4-Methylpent-4-enyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one
CID 135135722
3-Heptyl-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one
CID 135135776
3-(4-Methylideneoctyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one
CID 135135961
(1S,2R,14R)-14-ethanimidoyl-2,11-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one
CID 139474556

Frequently Asked Questions

What is the IUPAC name of 5-ethanimidoyl-2,6,6-trimethyl-1-[1-methyl-2-(3-oxobutan-2-yl)cyclopropyl]hept-2-en-4-one?
The IUPAC name of 5-ethanimidoyl-2,6,6-trimethyl-1-[1-methyl-2-(3-oxobutan-2-yl)cyclopropyl]hept-2-en-4-one (CID 91076788) is 5-ethanimidoyl-2,6,6-trimethyl-1-[1-methyl-2-(3-oxobutan-2-yl)cyclopropyl]hept-2-en-4-one.
What is the SMILES notation for 5-ethanimidoyl-2,6,6-trimethyl-1-[1-methyl-2-(3-oxobutan-2-yl)cyclopropyl]hept-2-en-4-one?
The canonical SMILES for 5-ethanimidoyl-2,6,6-trimethyl-1-[1-methyl-2-(3-oxobutan-2-yl)cyclopropyl]hept-2-en-4-one is [H]/N=C(\C)C(C(=O)C=C(C)CC1(C)CC1C(C)C(C)=O)C(C)(C)C.
What is the InChIKey of 5-ethanimidoyl-2,6,6-trimethyl-1-[1-methyl-2-(3-oxobutan-2-yl)cyclopropyl]hept-2-en-4-one?
The InChIKey is WPMZYWVZPSIFNS-RWKGHWKISA-N. The full InChI is InChI=1S/C20H33NO2/c1-12(9-17(23)18(14(3)21)19(5,6)7)10-20(8)11-16(20)13(2)15(4)22/h9,13,16,18,21H,10-11H2,1-8H3/b12-9?,21-14+.
What are the key properties of 5-ethanimidoyl-2,6,6-trimethyl-1-[1-methyl-2-(3-oxobutan-2-yl)cyclopropyl]hept-2-en-4-one?
5-ethanimidoyl-2,6,6-trimethyl-1-[1-methyl-2-(3-oxobutan-2-yl)cyclopropyl]hept-2-en-4-one has a molecular weight of 319.49 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethanimidoyl-2,6,6-trimethyl-1-[1-methyl-2-(3-oxobutan-2-yl)cyclopropyl]hept-2-en-4-one is sourced from PubChem (CID 91076788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).