2,2-dimethyl-N-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]propanamide

C13H21NO — CID 142174793

IUPAC2,2-dimethyl-N-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]propanamide
SMILESC=C/C=C(C)\C(=C/C)NC(=O)C(C)(C)C
InChIInChI=1S/C13H21NO/c1-7-9-10(3)11(8-2)14-12(15)13(4,5)6/h7-9H,1H2,2-6H3,(H,14,15)/b10-9-,11-8+
InChIKeyQBPPUTHWZIWBIV-LMMFKTOUSA-N
MW207.32 g/mol
LogP3.18
Rot. Bonds3

About 2,2-dimethyl-N-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]propanamide

2,2-dimethyl-N-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]propanamide (PubChem CID 142174793) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]propanamide
PubChem CID142174793
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name2,2-dimethyl-N-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]propanamide
SMILESC=C/C=C(C)\C(=C/C)NC(=O)C(C)(C)C
InChIInChI=1S/C13H21NO/c1-7-9-10(3)11(8-2)14-12(15)13(4,5)6/h7-9H,1H2,2-6H3,(H,14,15)/b10-9-,11-8+
InChIKeyQBPPUTHWZIWBIV-LMMFKTOUSA-N
XLogP3.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-prop-1-en-2-ylpropanamide
CID 89153386
2,2-dimethyl-N-[(Z)-1-[(Z)-prop-2-enylideneamino]prop-1-enyl]propanamide
CID 142236858
N-[(3E)-2-aminohexa-1,3,5-trien-3-yl]acetamide;ethane
CID 143930163
(4E)-4-methyl-3-oxohepta-4,6-dienoic acid
CID 88512756
(3E,5Z)-5-methyl-N-(methylideneamino)octa-1,3,5,7-tetraen-4-amine
CID 166800420
(3E,5E)-4,5-dimethylhepta-1,3,5-triene;ethane;propane
CID 156821319
(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;methane
CID 143254400
N-[(1E)-1-hydroxybuta-1,3-dienyl]acetamide
CID 89197729
(2E,3Z)-3-methyl-2-prop-2-enylidenehexa-3,5-dienoic acid
CID 143334780
N-[(E)-N-(dimethylamino)-C-ethenylcarbonimidoyl]-2,2-dimethylpropanamide;ethane
CID 177229966
(2E)-N-[(1E,3E,5Z)-4-chloro-5-methylhepta-1,3,5-trienyl]-2-methylpenta-2,4-dienamide
CID 154932182
butane;(2E)-N,2-dimethylpenta-2,4-dienamide
CID 143504833

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]propanamide (CID 142174793) is 2,2-dimethyl-N-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]propanamide is C=C/C=C(C)\C(=C/C)NC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-N-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]propanamide?
The InChIKey is QBPPUTHWZIWBIV-LMMFKTOUSA-N. The full InChI is InChI=1S/C13H21NO/c1-7-9-10(3)11(8-2)14-12(15)13(4,5)6/h7-9H,1H2,2-6H3,(H,14,15)/b10-9-,11-8+.
What are the key properties of 2,2-dimethyl-N-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]propanamide?
2,2-dimethyl-N-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]propanamide has a molecular weight of 207.32 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]propanamide is sourced from PubChem (CID 142174793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).