N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]propanamide

C11H17NO — CID 143419454

IUPACN-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]propanamide
SMILESC=C/C(C)=C(/NC(=O)CC)C(=C)C
InChIInChI=1S/C11H17NO/c1-6-9(5)11(8(3)4)12-10(13)7-2/h6H,1,3,7H2,2,4-5H3,(H,12,13)/b11-9+
InChIKeyRYLULDSDVHDRGV-PKNBQFBNSA-N
MW179.26 g/mol
LogP2.55
Rot. Bonds4

About N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]propanamide

N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]propanamide (PubChem CID 143419454) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]propanamide
PubChem CID143419454
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC NameN-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]propanamide
SMILESC=C/C(C)=C(/NC(=O)CC)C(=C)C
InChIInChI=1S/C11H17NO/c1-6-9(5)11(8(3)4)12-10(13)7-2/h6H,1,3,7H2,2,4-5H3,(H,12,13)/b11-9+
InChIKeyRYLULDSDVHDRGV-PKNBQFBNSA-N
XLogP2.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]propanamide?
The IUPAC name of N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]propanamide (CID 143419454) is N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]propanamide.
What is the SMILES notation for N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]propanamide?
The canonical SMILES for N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]propanamide is C=C/C(C)=C(/NC(=O)CC)C(=C)C.
What is the InChIKey of N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]propanamide?
The InChIKey is RYLULDSDVHDRGV-PKNBQFBNSA-N. The full InChI is InChI=1S/C11H17NO/c1-6-9(5)11(8(3)4)12-10(13)7-2/h6H,1,3,7H2,2,4-5H3,(H,12,13)/b11-9+.
What are the key properties of N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]propanamide?
N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]propanamide has a molecular weight of 179.26 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]propanamide is sourced from PubChem (CID 143419454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).