(2E)-5-methyl-4-oxo-N-(2-propoxyethyl)hexa-2,5-dienamide;molecular hydrogen

C12H21NO3 — CID 167448169

IUPAC(2E)-5-methyl-4-oxo-N-(2-propoxyethyl)hexa-2,5-dienamide;molecular hydrogen
SMILESC=C(C)C(=O)/C=C/C(=O)NCCOCCC.[H][H]
InChIInChI=1S/C12H19NO3.H2/c1-4-8-16-9-7-13-12(15)6-5-11(14)10(2)3;/h5-6H,2,4,7-9H2,1,3H3,(H,13,15);1H/b6-5+;
InChIKeyLBEGRFAMHBOQGM-IPZCTEOASA-N
MW227.30 g/mol
LogP1.48
Rot. Bonds8

About (2E)-5-methyl-4-oxo-N-(2-propoxyethyl)hexa-2,5-dienamide;molecular hydrogen

(2E)-5-methyl-4-oxo-N-(2-propoxyethyl)hexa-2,5-dienamide;molecular hydrogen (PubChem CID 167448169) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2E)-5-methyl-4-oxo-N-(2-propoxyethyl)hexa-2,5-dienamide;molecular hydrogen.

Molecular Properties

Compound Name(2E)-5-methyl-4-oxo-N-(2-propoxyethyl)hexa-2,5-dienamide;molecular hydrogen
PubChem CID167448169
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2E)-5-methyl-4-oxo-N-(2-propoxyethyl)hexa-2,5-dienamide;molecular hydrogen
SMILESC=C(C)C(=O)/C=C/C(=O)NCCOCCC.[H][H]
InChIInChI=1S/C12H19NO3.H2/c1-4-8-16-9-7-13-12(15)6-5-11(14)10(2)3;/h5-6H,2,4,7-9H2,1,3H3,(H,13,15);1H/b6-5+;
InChIKeyLBEGRFAMHBOQGM-IPZCTEOASA-N
XLogP1.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-methoxyethyl)-4,4-dimethylpent-2-enamide
CID 21060447
(E)-N-[2-[2-[(Z)-2-oxohept-4-enoxy]ethoxy]ethyl]but-2-enamide
CID 58348969
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 58348971
(Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]hex-3-enamide
CID 58348975
(E)-2-methyl-N-[2-[2-[[(E)-2-methylhept-2-en-6-ynoyl]amino]ethoxy]ethyl]hept-2-en-6-ynamide
CID 59035240
2-Methylhex-2-enamide;morpholine
CID 70267845
N-[2-[2-(but-2-enoylamino)ethoxy]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 76769341
(E)-N-(2-hydroxypropyl)-2-methylhex-2-enamide
CID 88374581
N-(2-methoxyethyl)-3-methylcyclohexa-1,5-diene-1-carboxamide
CID 89337160
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 89672467
(Z)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-methylidenehept-3-enamide
CID 89672469
4-methyl-N-[2-(3-methylpentan-3-yloxy)ethyl]hex-2-enamide
CID 123371623

Frequently Asked Questions

What is the IUPAC name of (2E)-5-methyl-4-oxo-N-(2-propoxyethyl)hexa-2,5-dienamide;molecular hydrogen?
The IUPAC name of (2E)-5-methyl-4-oxo-N-(2-propoxyethyl)hexa-2,5-dienamide;molecular hydrogen (CID 167448169) is (2E)-5-methyl-4-oxo-N-(2-propoxyethyl)hexa-2,5-dienamide;molecular hydrogen.
What is the SMILES notation for (2E)-5-methyl-4-oxo-N-(2-propoxyethyl)hexa-2,5-dienamide;molecular hydrogen?
The canonical SMILES for (2E)-5-methyl-4-oxo-N-(2-propoxyethyl)hexa-2,5-dienamide;molecular hydrogen is C=C(C)C(=O)/C=C/C(=O)NCCOCCC.[H][H].
What is the InChIKey of (2E)-5-methyl-4-oxo-N-(2-propoxyethyl)hexa-2,5-dienamide;molecular hydrogen?
The InChIKey is LBEGRFAMHBOQGM-IPZCTEOASA-N. The full InChI is InChI=1S/C12H19NO3.H2/c1-4-8-16-9-7-13-12(15)6-5-11(14)10(2)3;/h5-6H,2,4,7-9H2,1,3H3,(H,13,15);1H/b6-5+;.
What are the key properties of (2E)-5-methyl-4-oxo-N-(2-propoxyethyl)hexa-2,5-dienamide;molecular hydrogen?
(2E)-5-methyl-4-oxo-N-(2-propoxyethyl)hexa-2,5-dienamide;molecular hydrogen has a molecular weight of 227.30 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-methyl-4-oxo-N-(2-propoxyethyl)hexa-2,5-dienamide;molecular hydrogen is sourced from PubChem (CID 167448169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).