ethane;(Z)-3-methyl-5-methyliminohept-3-en-2-one

C11H21NO — CID 168961628

IUPACethane;(Z)-3-methyl-5-methyliminohept-3-en-2-one
SMILESCC.CCC(/C=C(/C)C(C)=O)=N\C
InChIInChI=1S/C9H15NO.C2H6/c1-5-9(10-4)6-7(2)8(3)11;1-2/h6H,5H2,1-4H3;1-2H3/b7-6-,10-9+;
InChIKeyIWCISNFERDSCOY-MFEGKESPSA-N
MW183.29 g/mol
LogP3.03
Rot. Bonds3

About ethane;(Z)-3-methyl-5-methyliminohept-3-en-2-one

ethane;(Z)-3-methyl-5-methyliminohept-3-en-2-one (PubChem CID 168961628) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is ethane;(Z)-3-methyl-5-methyliminohept-3-en-2-one.

Molecular Properties

Compound Nameethane;(Z)-3-methyl-5-methyliminohept-3-en-2-one
PubChem CID168961628
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Nameethane;(Z)-3-methyl-5-methyliminohept-3-en-2-one
SMILESCC.CCC(/C=C(/C)C(C)=O)=N\C
InChIInChI=1S/C9H15NO.C2H6/c1-5-9(10-4)6-7(2)8(3)11;1-2/h6H,5H2,1-4H3;1-2H3/b7-6-,10-9+;
InChIKeyIWCISNFERDSCOY-MFEGKESPSA-N
XLogP3.03
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 53.03
H-Bond Donors ≤ 50
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

2,4,6,6-Tetramethyl-3(6H)-pyridinone
CID 21775038
(E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one
CID 155280906
butane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one
CID 171794466
(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one
CID 171794467
4-Imino-2,5-dimethylcyclohexa-2,5-dien-1-one
CID 20292609
N-(2,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)hypochlorous amide
CID 57263847
2,3,6-Trimethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 57553800
2,6-Dimethyl-4-methyliminocyclohexa-2,5-dien-1-one;yttrium
CID 58194049
3-Methyl-5-methyliminohex-3-en-2-one
CID 59498255
1-(6-Methyl-2,3-dihydropyridin-5-yl)ethanone
CID 89404439
(Z)-3-methylidene-6-methyliminohept-4-en-2-one
CID 91407273
(Z)-5-ethylimino-3-methylhept-2-en-4-one
CID 91558890

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-3-methyl-5-methyliminohept-3-en-2-one?
The IUPAC name of ethane;(Z)-3-methyl-5-methyliminohept-3-en-2-one (CID 168961628) is ethane;(Z)-3-methyl-5-methyliminohept-3-en-2-one.
What is the SMILES notation for ethane;(Z)-3-methyl-5-methyliminohept-3-en-2-one?
The canonical SMILES for ethane;(Z)-3-methyl-5-methyliminohept-3-en-2-one is CC.CCC(/C=C(/C)C(C)=O)=N\C.
What is the InChIKey of ethane;(Z)-3-methyl-5-methyliminohept-3-en-2-one?
The InChIKey is IWCISNFERDSCOY-MFEGKESPSA-N. The full InChI is InChI=1S/C9H15NO.C2H6/c1-5-9(10-4)6-7(2)8(3)11;1-2/h6H,5H2,1-4H3;1-2H3/b7-6-,10-9+;.
What are the key properties of ethane;(Z)-3-methyl-5-methyliminohept-3-en-2-one?
ethane;(Z)-3-methyl-5-methyliminohept-3-en-2-one has a molecular weight of 183.29 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-3-methyl-5-methyliminohept-3-en-2-one is sourced from PubChem (CID 168961628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).