ethane;ethene;(2E,4Z)-2-methyl-N-(2-methyl-4-oxobutyl)hexa-2,4-dienamide

C16H29NO2 — CID 143959127

IUPACethane;ethene;(2E,4Z)-2-methyl-N-(2-methyl-4-oxobutyl)hexa-2,4-dienamide
SMILESC/C=C\C=C(/C)C(=O)NCC(C)CC=O.C=C.CC
InChIInChI=1S/C12H19NO2.C2H6.C2H4/c1-4-5-6-11(3)12(15)13-9-10(2)7-8-14;2*1-2/h4-6,8,10H,7,9H2,1-3H3,(H,13,15);1-2H3;1-2H2/b5-4-,11-6+;;
InChIKeyRDJPLMFOVWUNMB-CXRGHMAPSA-N
MW267.41 g/mol
LogP3.68
Rot. Bonds6

About ethane;ethene;(2E,4Z)-2-methyl-N-(2-methyl-4-oxobutyl)hexa-2,4-dienamide

ethane;ethene;(2E,4Z)-2-methyl-N-(2-methyl-4-oxobutyl)hexa-2,4-dienamide (PubChem CID 143959127) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is ethane;ethene;(2E,4Z)-2-methyl-N-(2-methyl-4-oxobutyl)hexa-2,4-dienamide.

Molecular Properties

Compound Nameethane;ethene;(2E,4Z)-2-methyl-N-(2-methyl-4-oxobutyl)hexa-2,4-dienamide
PubChem CID143959127
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Nameethane;ethene;(2E,4Z)-2-methyl-N-(2-methyl-4-oxobutyl)hexa-2,4-dienamide
SMILESC/C=C\C=C(/C)C(=O)NCC(C)CC=O.C=C.CC
InChIInChI=1S/C12H19NO2.C2H6.C2H4/c1-4-5-6-11(3)12(15)13-9-10(2)7-8-14;2*1-2/h4-6,8,10H,7,9H2,1-3H3,(H,13,15);1-2H3;1-2H2/b5-4-,11-6+;;
InChIKeyRDJPLMFOVWUNMB-CXRGHMAPSA-N
XLogP3.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2'R,3'S)-((2E,4E)-2-methyl-hexa-2,4-dienoic acid-allo-isoleucinaldehyde)
CID 139586591
(2'S,3'S)-[(2E,4E)-2-methyl-hexa-2,4-dienoic acid isoleucinaldehyde]
CID 139583657
4-formyl-3-methyl-N-propylcyclohexa-1,5-diene-1-carboxamide
CID 90870554
4-formyl-N-[(E)-pent-3-enyl]cyclohexa-1,5-diene-1-carboxamide
CID 134549373
ethane;(Z)-N-methyl-4-oxo-N-(4-oxobutyl)but-2-enamide;N-methylpropan-1-amine
CID 145076486
(2E,4Z)-2-methyl-N-(2-methyl-4-oxobutyl)hexa-2,4-dienamide
CID 143959128
2-methyl-N-(3-methyl-1-oxopentan-2-yl)hexa-2,4-dienamide
CID 163064800

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;(2E,4Z)-2-methyl-N-(2-methyl-4-oxobutyl)hexa-2,4-dienamide?
The IUPAC name of ethane;ethene;(2E,4Z)-2-methyl-N-(2-methyl-4-oxobutyl)hexa-2,4-dienamide (CID 143959127) is ethane;ethene;(2E,4Z)-2-methyl-N-(2-methyl-4-oxobutyl)hexa-2,4-dienamide.
What is the SMILES notation for ethane;ethene;(2E,4Z)-2-methyl-N-(2-methyl-4-oxobutyl)hexa-2,4-dienamide?
The canonical SMILES for ethane;ethene;(2E,4Z)-2-methyl-N-(2-methyl-4-oxobutyl)hexa-2,4-dienamide is C/C=C\C=C(/C)C(=O)NCC(C)CC=O.C=C.CC.
What is the InChIKey of ethane;ethene;(2E,4Z)-2-methyl-N-(2-methyl-4-oxobutyl)hexa-2,4-dienamide?
The InChIKey is RDJPLMFOVWUNMB-CXRGHMAPSA-N. The full InChI is InChI=1S/C12H19NO2.C2H6.C2H4/c1-4-5-6-11(3)12(15)13-9-10(2)7-8-14;2*1-2/h4-6,8,10H,7,9H2,1-3H3,(H,13,15);1-2H3;1-2H2/b5-4-,11-6+;;.
What are the key properties of ethane;ethene;(2E,4Z)-2-methyl-N-(2-methyl-4-oxobutyl)hexa-2,4-dienamide?
ethane;ethene;(2E,4Z)-2-methyl-N-(2-methyl-4-oxobutyl)hexa-2,4-dienamide has a molecular weight of 267.41 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;(2E,4Z)-2-methyl-N-(2-methyl-4-oxobutyl)hexa-2,4-dienamide is sourced from PubChem (CID 143959127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).