2-[(3E,5E)-6-chlorohexa-1,3,5-trien-3-yl]oxy-N-cyclobutylacetamide

C12H16ClNO2 — CID 170045793

IUPAC2-[(3E,5E)-6-chlorohexa-1,3,5-trien-3-yl]oxy-N-cyclobutylacetamide
SMILESC=C/C(=C\C=C\Cl)OCC(=O)NC1CCC1
InChIInChI=1S/C12H16ClNO2/c1-2-11(7-4-8-13)16-9-12(15)14-10-5-3-6-10/h2,4,7-8,10H,1,3,5-6,9H2,(H,14,15)/b8-4+,11-7+
InChIKeyRCYYGZDXHMUPJN-RIALUSDFSA-N
MW241.72 g/mol
LogP2.49
Rot. Bonds6

About 2-[(3E,5E)-6-chlorohexa-1,3,5-trien-3-yl]oxy-N-cyclobutylacetamide

2-[(3E,5E)-6-chlorohexa-1,3,5-trien-3-yl]oxy-N-cyclobutylacetamide (PubChem CID 170045793) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-[(3E,5E)-6-chlorohexa-1,3,5-trien-3-yl]oxy-N-cyclobutylacetamide.

Molecular Properties

Compound Name2-[(3E,5E)-6-chlorohexa-1,3,5-trien-3-yl]oxy-N-cyclobutylacetamide
PubChem CID170045793
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name2-[(3E,5E)-6-chlorohexa-1,3,5-trien-3-yl]oxy-N-cyclobutylacetamide
SMILESC=C/C(=C\C=C\Cl)OCC(=O)NC1CCC1
InChIInChI=1S/C12H16ClNO2/c1-2-11(7-4-8-13)16-9-12(15)14-10-5-3-6-10/h2,4,7-8,10H,1,3,5-6,9H2,(H,14,15)/b8-4+,11-7+
InChIKeyRCYYGZDXHMUPJN-RIALUSDFSA-N
XLogP2.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-buta-1,3-dien-2-yloxy-N-cyclohexylacetamide
CID 170045974
N-cyclodecylprop-2-enamide
CID 18400354
[(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate
CID 154687231
N-cycloheptyl-N'-cyclopentylpropanediamide
CID 108942189
2-aminooxy-N-cyclopropylacetamide;hydrochloride
CID 132888042
4-chloro-N-cyclopropylbutanamide
CID 5152347
5-chloro-N-cyclooctylpentanamide
CID 28733608
2-(4-amino-2,6-dibromophenoxy)-N-cyclohexylacetamide
CID 43351708
[2-(cyclopentylamino)-2-oxoethyl] adamantane-2-carboxylate
CID 8518445
[2-(cycloheptylamino)-2-oxoethyl] 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate
CID 4194818
3-chloro-N-cycloheptylpropanamide
CID 5152151
N-(4-aminocyclohexyl)prop-2-enamide
CID 62319252

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5E)-6-chlorohexa-1,3,5-trien-3-yl]oxy-N-cyclobutylacetamide?
The IUPAC name of 2-[(3E,5E)-6-chlorohexa-1,3,5-trien-3-yl]oxy-N-cyclobutylacetamide (CID 170045793) is 2-[(3E,5E)-6-chlorohexa-1,3,5-trien-3-yl]oxy-N-cyclobutylacetamide.
What is the SMILES notation for 2-[(3E,5E)-6-chlorohexa-1,3,5-trien-3-yl]oxy-N-cyclobutylacetamide?
The canonical SMILES for 2-[(3E,5E)-6-chlorohexa-1,3,5-trien-3-yl]oxy-N-cyclobutylacetamide is C=C/C(=C\C=C\Cl)OCC(=O)NC1CCC1.
What is the InChIKey of 2-[(3E,5E)-6-chlorohexa-1,3,5-trien-3-yl]oxy-N-cyclobutylacetamide?
The InChIKey is RCYYGZDXHMUPJN-RIALUSDFSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-2-11(7-4-8-13)16-9-12(15)14-10-5-3-6-10/h2,4,7-8,10H,1,3,5-6,9H2,(H,14,15)/b8-4+,11-7+.
What are the key properties of 2-[(3E,5E)-6-chlorohexa-1,3,5-trien-3-yl]oxy-N-cyclobutylacetamide?
2-[(3E,5E)-6-chlorohexa-1,3,5-trien-3-yl]oxy-N-cyclobutylacetamide has a molecular weight of 241.72 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5E)-6-chlorohexa-1,3,5-trien-3-yl]oxy-N-cyclobutylacetamide is sourced from PubChem (CID 170045793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).