N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopropanamide;methanamine

C11H18N2O2 — CID 143768894

IUPACN-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopropanamide;methanamine
SMILESC=C/C=C(\C=C)N(C)C(=O)CC=O.CN
InChIInChI=1S/C10H13NO2.CH5N/c1-4-6-9(5-2)11(3)10(13)7-8-12;1-2/h4-6,8H,1-2,7H2,3H3;2H2,1H3/b9-6+;
InChIKeyAPSDTVLVIKZWLD-MLBSPLJJSA-N
MW210.28 g/mol
LogP0.86
Rot. Bonds5

About N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopropanamide;methanamine

N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopropanamide;methanamine (PubChem CID 143768894) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopropanamide;methanamine.

Molecular Properties

Compound NameN-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopropanamide;methanamine
PubChem CID143768894
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC NameN-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopropanamide;methanamine
SMILESC=C/C=C(\C=C)N(C)C(=O)CC=O.CN
InChIInChI=1S/C10H13NO2.CH5N/c1-4-6-9(5-2)11(3)10(13)7-8-12;1-2/h4-6,8H,1-2,7H2,3H3;2H2,1H3/b9-6+;
InChIKeyAPSDTVLVIKZWLD-MLBSPLJJSA-N
XLogP0.86
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopropanamide;methanamine?
The IUPAC name of N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopropanamide;methanamine (CID 143768894) is N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopropanamide;methanamine.
What is the SMILES notation for N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopropanamide;methanamine?
The canonical SMILES for N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopropanamide;methanamine is C=C/C=C(\C=C)N(C)C(=O)CC=O.CN.
What is the InChIKey of N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopropanamide;methanamine?
The InChIKey is APSDTVLVIKZWLD-MLBSPLJJSA-N. The full InChI is InChI=1S/C10H13NO2.CH5N/c1-4-6-9(5-2)11(3)10(13)7-8-12;1-2/h4-6,8H,1-2,7H2,3H3;2H2,1H3/b9-6+;.
What are the key properties of N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopropanamide;methanamine?
N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopropanamide;methanamine has a molecular weight of 210.28 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-3-oxopropanamide;methanamine is sourced from PubChem (CID 143768894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).