2-[[(3E)-hexa-1,3-dien-3-yl]-methylamino]acetamide

C9H16N2O — CID 129095090

IUPAC2-[[(3E)-hexa-1,3-dien-3-yl]-methylamino]acetamide
SMILESC=C/C(=C\CC)N(C)CC(N)=O
InChIInChI=1S/C9H16N2O/c1-4-6-8(5-2)11(3)7-9(10)12/h5-6H,2,4,7H2,1,3H3,(H2,10,12)/b8-6+
InChIKeyUYFLBEXJCUTOQC-SOFGYWHQSA-N
MW168.24 g/mol
LogP0.88
Rot. Bonds5

About 2-[[(3E)-hexa-1,3-dien-3-yl]-methylamino]acetamide

2-[[(3E)-hexa-1,3-dien-3-yl]-methylamino]acetamide (PubChem CID 129095090) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-[[(3E)-hexa-1,3-dien-3-yl]-methylamino]acetamide.

Molecular Properties

Compound Name2-[[(3E)-hexa-1,3-dien-3-yl]-methylamino]acetamide
PubChem CID129095090
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name2-[[(3E)-hexa-1,3-dien-3-yl]-methylamino]acetamide
SMILESC=C/C(=C\CC)N(C)CC(N)=O
InChIInChI=1S/C9H16N2O/c1-4-6-8(5-2)11(3)7-9(10)12/h5-6H,2,4,7H2,1,3H3,(H2,10,12)/b8-6+
InChIKeyUYFLBEXJCUTOQC-SOFGYWHQSA-N
XLogP0.88
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3E)-hexa-1,3-dien-3-yl]-methylamino]acetamide?
The IUPAC name of 2-[[(3E)-hexa-1,3-dien-3-yl]-methylamino]acetamide (CID 129095090) is 2-[[(3E)-hexa-1,3-dien-3-yl]-methylamino]acetamide.
What is the SMILES notation for 2-[[(3E)-hexa-1,3-dien-3-yl]-methylamino]acetamide?
The canonical SMILES for 2-[[(3E)-hexa-1,3-dien-3-yl]-methylamino]acetamide is C=C/C(=C\CC)N(C)CC(N)=O.
What is the InChIKey of 2-[[(3E)-hexa-1,3-dien-3-yl]-methylamino]acetamide?
The InChIKey is UYFLBEXJCUTOQC-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H16N2O/c1-4-6-8(5-2)11(3)7-9(10)12/h5-6H,2,4,7H2,1,3H3,(H2,10,12)/b8-6+.
What are the key properties of 2-[[(3E)-hexa-1,3-dien-3-yl]-methylamino]acetamide?
2-[[(3E)-hexa-1,3-dien-3-yl]-methylamino]acetamide has a molecular weight of 168.24 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-hexa-1,3-dien-3-yl]-methylamino]acetamide is sourced from PubChem (CID 129095090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).