2,2-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]propanamide;ethane

C12H23NO — CID 143140016

IUPAC2,2-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]propanamide;ethane
SMILESC=C/C=C(\C)NC(=O)C(C)(C)C.CC
InChIInChI=1S/C10H17NO.C2H6/c1-6-7-8(2)11-9(12)10(3,4)5;1-2/h6-7H,1H2,2-5H3,(H,11,12);1-2H3/b8-7+;
InChIKeyJXXJQGOJHZJSSC-USRGLUTNSA-N
MW197.32 g/mol
LogP3.26
Rot. Bonds2

About 2,2-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]propanamide;ethane

2,2-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]propanamide;ethane (PubChem CID 143140016) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]propanamide;ethane.

Molecular Properties

Compound Name2,2-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]propanamide;ethane
PubChem CID143140016
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2,2-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]propanamide;ethane
SMILESC=C/C=C(\C)NC(=O)C(C)(C)C.CC
InChIInChI=1S/C10H17NO.C2H6/c1-6-7-8(2)11-9(12)10(3,4)5;1-2/h6-7H,1H2,2-5H3,(H,11,12);1-2H3/b8-7+;
InChIKeyJXXJQGOJHZJSSC-USRGLUTNSA-N
XLogP3.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 53.26
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

N-(1-cyclopenta-2,4-dien-1-ylideneethyl)-2,2-dimethylpropanamide
CID 67558352
N-[(2E,4Z)-1-fluorohepta-2,4,6-trien-2-yl]acetamide
CID 89418444
N-(2-fluorohexa-1,3,5-trien-3-yl)-2,2-dimethylpropanamide
CID 123529240
N-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]propanamide
CID 143108414
N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]propanamide
CID 144482461
N-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropanamide
CID 20455832
N-cyclohexa-1,3-dien-1-yl-2,2-dimethylpropanamide
CID 23070366
N-[(4Z)-2-methylhexa-2,4-dien-3-yl]acetamide
CID 58012405
N-[(Z)-but-2-en-2-yl]-2-methylpropanamide
CID 59640696
N-[(Z)-but-2-en-2-yl]-2,2-dimethylpropanamide
CID 59765157
N-but-2-en-2-yl-2-methylpropanamide
CID 72345551
N-but-2-en-2-yl-2,2-dimethylpropanamide
CID 72555842

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]propanamide;ethane?
The IUPAC name of 2,2-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]propanamide;ethane (CID 143140016) is 2,2-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]propanamide;ethane.
What is the SMILES notation for 2,2-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]propanamide;ethane?
The canonical SMILES for 2,2-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]propanamide;ethane is C=C/C=C(\C)NC(=O)C(C)(C)C.CC.
What is the InChIKey of 2,2-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]propanamide;ethane?
The InChIKey is JXXJQGOJHZJSSC-USRGLUTNSA-N. The full InChI is InChI=1S/C10H17NO.C2H6/c1-6-7-8(2)11-9(12)10(3,4)5;1-2/h6-7H,1H2,2-5H3,(H,11,12);1-2H3/b8-7+;.
What are the key properties of 2,2-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]propanamide;ethane?
2,2-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]propanamide;ethane has a molecular weight of 197.32 g/mol, XLogP of 3.26, 2 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)-penta-2,4-dien-2-yl]propanamide;ethane is sourced from PubChem (CID 143140016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).