ethane;(E)-N-methyl-N-[(3R)-5-methyl-2-oxohexan-3-yl]but-2-enamide

C14H27NO2 — CID 156846174

IUPACethane;(E)-N-methyl-N-[(3R)-5-methyl-2-oxohexan-3-yl]but-2-enamide
SMILESC/C=C/C(=O)N(C)[C@H](CC(C)C)C(C)=O.CC
InChIInChI=1S/C12H21NO2.C2H6/c1-6-7-12(15)13(5)11(10(4)14)8-9(2)3;1-2/h6-7,9,11H,8H2,1-5H3;1-2H3/b7-6+;/t11-;/m1./s1
InChIKeyQNSCNQFMQAWPMZ-DBSMLPNASA-N
MW241.37 g/mol
LogP3.05
Rot. Bonds5

About ethane;(E)-N-methyl-N-[(3R)-5-methyl-2-oxohexan-3-yl]but-2-enamide

ethane;(E)-N-methyl-N-[(3R)-5-methyl-2-oxohexan-3-yl]but-2-enamide (PubChem CID 156846174) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is ethane;(E)-N-methyl-N-[(3R)-5-methyl-2-oxohexan-3-yl]but-2-enamide.

Molecular Properties

Compound Nameethane;(E)-N-methyl-N-[(3R)-5-methyl-2-oxohexan-3-yl]but-2-enamide
PubChem CID156846174
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Nameethane;(E)-N-methyl-N-[(3R)-5-methyl-2-oxohexan-3-yl]but-2-enamide
SMILESC/C=C/C(=O)N(C)[C@H](CC(C)C)C(C)=O.CC
InChIInChI=1S/C12H21NO2.C2H6/c1-6-7-12(15)13(5)11(10(4)14)8-9(2)3;1-2/h6-7,9,11H,8H2,1-5H3;1-2H3/b7-6+;/t11-;/m1./s1
InChIKeyQNSCNQFMQAWPMZ-DBSMLPNASA-N
XLogP3.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;5-methyl-3-[methyl(propan-2-yl)amino]hexan-2-one
CID 142312134
(E)-N-[(4R)-2,6-dimethyl-3-oxoheptan-4-yl]-N-methyl-3-phenylprop-2-enamide
CID 58901335
(Z)-N-ethyl-N-methylbut-2-enamide
CID 90437080
(E)-N-ethyl-N-methylbut-2-enamide
CID 88882032
N-[2-hydroxy-2-[methyl-(5-methyl-2-oxohexan-3-yl)amino]ethyl]-N-methylpropanamide
CID 123183038
(2S)-N-methyl-2-(methylamino)-N-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]butanamide
CID 90163810
methyl (2S)-2-[acetyl(methyl)amino]-4-methylpentanoate
CID 131852765
2,2,2-trifluoro-N-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]ethanesulfonamide
CID 166727982
N-methyl-N-[1-(4-methylphenyl)ethyl]but-2-enamide
CID 112725740
ethane;methane;(E)-pent-3-en-2-one
CID 157296022
(E)-N-methyl-N-(3-oxobutyl)but-2-enamide
CID 102410290
(2S)-2-(dimethylamino)-4-methylpentanoic acid;hydrochloride
CID 138393753

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-methyl-N-[(3R)-5-methyl-2-oxohexan-3-yl]but-2-enamide?
The IUPAC name of ethane;(E)-N-methyl-N-[(3R)-5-methyl-2-oxohexan-3-yl]but-2-enamide (CID 156846174) is ethane;(E)-N-methyl-N-[(3R)-5-methyl-2-oxohexan-3-yl]but-2-enamide.
What is the SMILES notation for ethane;(E)-N-methyl-N-[(3R)-5-methyl-2-oxohexan-3-yl]but-2-enamide?
The canonical SMILES for ethane;(E)-N-methyl-N-[(3R)-5-methyl-2-oxohexan-3-yl]but-2-enamide is C/C=C/C(=O)N(C)[C@H](CC(C)C)C(C)=O.CC.
What is the InChIKey of ethane;(E)-N-methyl-N-[(3R)-5-methyl-2-oxohexan-3-yl]but-2-enamide?
The InChIKey is QNSCNQFMQAWPMZ-DBSMLPNASA-N. The full InChI is InChI=1S/C12H21NO2.C2H6/c1-6-7-12(15)13(5)11(10(4)14)8-9(2)3;1-2/h6-7,9,11H,8H2,1-5H3;1-2H3/b7-6+;/t11-;/m1./s1.
What are the key properties of ethane;(E)-N-methyl-N-[(3R)-5-methyl-2-oxohexan-3-yl]but-2-enamide?
ethane;(E)-N-methyl-N-[(3R)-5-methyl-2-oxohexan-3-yl]but-2-enamide has a molecular weight of 241.37 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-methyl-N-[(3R)-5-methyl-2-oxohexan-3-yl]but-2-enamide is sourced from PubChem (CID 156846174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).