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

C11H17NO — CID 123952620

IUPACN-hexa-1,3,5-trien-3-yl-N-methylbutanamide
SMILESC=CC=C(C=C)N(C)C(=O)CCC
InChIInChI=1S/C11H17NO/c1-5-8-10(7-3)12(4)11(13)9-6-2/h5,7-8H,1,3,6,9H2,2,4H3
InChIKeyZLXQECJZEADMGC-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.50
Rot. Bonds5

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

N-hexa-1,3,5-trien-3-yl-N-methylbutanamide (PubChem CID 123952620) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is N-hexa-1,3,5-trien-3-yl-N-methylbutanamide.

Molecular Properties

Compound NameN-hexa-1,3,5-trien-3-yl-N-methylbutanamide
PubChem CID123952620
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC NameN-hexa-1,3,5-trien-3-yl-N-methylbutanamide
SMILESC=CC=C(C=C)N(C)C(=O)CCC
InChIInChI=1S/C11H17NO/c1-5-8-10(7-3)12(4)11(13)9-6-2/h5,7-8H,1,3,6,9H2,2,4H3
InChIKeyZLXQECJZEADMGC-UHFFFAOYSA-N
XLogP2.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.50
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

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CID 59893694
N-methyl-N-[(3E)-6-methylhepta-1,3,5-trien-3-yl]acetamide
CID 118616072
N-hexa-1,3,5-trien-3-yl-N,2-dimethylpropanamide
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N-but-2-en-2-yl-N-methylbutanamide
CID 123264495
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-ethyl-N-hepta-1,3,5-trien-3-ylacetamide
CID 123368066
N-penta-1,3-dien-2-yl-N-propan-2-ylacetamide
CID 123539685
N-hexa-1,3,5-trien-3-yl-N,3,3-trimethylbutanamide
CID 123593342
N,2-dimethyl-N-penta-2,4-dien-2-ylpropanamide
CID 123671236

Frequently Asked Questions

What is the IUPAC name of N-hexa-1,3,5-trien-3-yl-N-methylbutanamide?
The IUPAC name of N-hexa-1,3,5-trien-3-yl-N-methylbutanamide (CID 123952620) is N-hexa-1,3,5-trien-3-yl-N-methylbutanamide.
What is the SMILES notation for N-hexa-1,3,5-trien-3-yl-N-methylbutanamide?
The canonical SMILES for N-hexa-1,3,5-trien-3-yl-N-methylbutanamide is C=CC=C(C=C)N(C)C(=O)CCC.
What is the InChIKey of N-hexa-1,3,5-trien-3-yl-N-methylbutanamide?
The InChIKey is ZLXQECJZEADMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-5-8-10(7-3)12(4)11(13)9-6-2/h5,7-8H,1,3,6,9H2,2,4H3.
What are the key properties of N-hexa-1,3,5-trien-3-yl-N-methylbutanamide?
N-hexa-1,3,5-trien-3-yl-N-methylbutanamide has a molecular weight of 179.26 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexa-1,3,5-trien-3-yl-N-methylbutanamide is sourced from PubChem (CID 123952620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).