2-ethyl-N-hexa-1,3,5-trien-3-yl-N-methylbutanamide

C13H21NO — CID 123902621

IUPAC2-ethyl-N-hexa-1,3,5-trien-3-yl-N-methylbutanamide
SMILESC=CC=C(C=C)N(C)C(=O)C(CC)CC
InChIInChI=1S/C13H21NO/c1-6-10-12(9-4)14(5)13(15)11(7-2)8-3/h6,9-11H,1,4,7-8H2,2-3,5H3
InChIKeyKHJSETKPSVZSEH-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.14
Rot. Bonds6

About 2-ethyl-N-hexa-1,3,5-trien-3-yl-N-methylbutanamide

2-ethyl-N-hexa-1,3,5-trien-3-yl-N-methylbutanamide (PubChem CID 123902621) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-ethyl-N-hexa-1,3,5-trien-3-yl-N-methylbutanamide.

Molecular Properties

Compound Name2-ethyl-N-hexa-1,3,5-trien-3-yl-N-methylbutanamide
PubChem CID123902621
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name2-ethyl-N-hexa-1,3,5-trien-3-yl-N-methylbutanamide
SMILESC=CC=C(C=C)N(C)C(=O)C(CC)CC
InChIInChI=1S/C13H21NO/c1-6-10-12(9-4)14(5)13(15)11(7-2)8-3/h6,9-11H,1,4,7-8H2,2-3,5H3
InChIKeyKHJSETKPSVZSEH-UHFFFAOYSA-N
XLogP3.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-hexa-1,3,5-trien-3-yl-N-methylcyclohexanecarboxamide
CID 123145825
N-hexa-1,3,5-trien-3-yl-N,2-dimethylpropanamide
CID 123264155
N-ethyl-N-penta-2,4-dien-2-ylbutanamide
CID 123333115
N,3,3-trimethyl-N-penta-1,3-dien-3-ylbutanamide
CID 123343650
N-hexa-1,3,5-trien-3-yl-N,3,3-trimethylbutanamide
CID 123593342
2-cyclopentyl-N-hexa-1,3,5-trien-3-yl-N-methylacetamide
CID 123622647
N,2-dimethyl-N-penta-2,4-dien-2-ylpropanamide
CID 123671236
N-ethyl-N-hexa-1,3,5-trien-3-yl-3,3-dimethylbutanamide
CID 123751413
N-methyl-N-penta-1,3-dien-3-ylcyclohexanecarboxamide
CID 123818181
N-but-2-en-2-yl-N,3-dimethylbutanamide
CID 123906611
N-hexa-1,3,5-trien-3-yl-N-methylbutanamide
CID 123952620
N-hepta-1,3,5-trien-3-yl-N,3,3-trimethylbutanamide
CID 123964635

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-hexa-1,3,5-trien-3-yl-N-methylbutanamide?
The IUPAC name of 2-ethyl-N-hexa-1,3,5-trien-3-yl-N-methylbutanamide (CID 123902621) is 2-ethyl-N-hexa-1,3,5-trien-3-yl-N-methylbutanamide.
What is the SMILES notation for 2-ethyl-N-hexa-1,3,5-trien-3-yl-N-methylbutanamide?
The canonical SMILES for 2-ethyl-N-hexa-1,3,5-trien-3-yl-N-methylbutanamide is C=CC=C(C=C)N(C)C(=O)C(CC)CC.
What is the InChIKey of 2-ethyl-N-hexa-1,3,5-trien-3-yl-N-methylbutanamide?
The InChIKey is KHJSETKPSVZSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-6-10-12(9-4)14(5)13(15)11(7-2)8-3/h6,9-11H,1,4,7-8H2,2-3,5H3.
What are the key properties of 2-ethyl-N-hexa-1,3,5-trien-3-yl-N-methylbutanamide?
2-ethyl-N-hexa-1,3,5-trien-3-yl-N-methylbutanamide has a molecular weight of 207.32 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-hexa-1,3,5-trien-3-yl-N-methylbutanamide is sourced from PubChem (CID 123902621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).