N,3,3-trimethyl-N-penta-1,3-dien-3-ylbutanamide

C12H21NO — CID 123343650

IUPACN,3,3-trimethyl-N-penta-1,3-dien-3-ylbutanamide
SMILESC=CC(=CC)N(C)C(=O)CC(C)(C)C
InChIInChI=1S/C12H21NO/c1-7-10(8-2)13(6)11(14)9-12(3,4)5/h7-8H,1,9H2,2-6H3
InChIKeyJWLDZPZYIUXFKS-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.97
Rot. Bonds3

About N,3,3-trimethyl-N-penta-1,3-dien-3-ylbutanamide

N,3,3-trimethyl-N-penta-1,3-dien-3-ylbutanamide (PubChem CID 123343650) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is N,3,3-trimethyl-N-penta-1,3-dien-3-ylbutanamide.

Molecular Properties

Compound NameN,3,3-trimethyl-N-penta-1,3-dien-3-ylbutanamide
PubChem CID123343650
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC NameN,3,3-trimethyl-N-penta-1,3-dien-3-ylbutanamide
SMILESC=CC(=CC)N(C)C(=O)CC(C)(C)C
InChIInChI=1S/C12H21NO/c1-7-10(8-2)13(6)11(14)9-12(3,4)5/h7-8H,1,9H2,2-6H3
InChIKeyJWLDZPZYIUXFKS-UHFFFAOYSA-N
XLogP2.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.97
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-but-2-en-2-yl-N,2,2-trimethylbutanamide
CID 123139486
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-hexa-1,3,5-trien-3-yl-3,3-dimethylbutanamide
CID 123471211
N-hexa-1,3,5-trien-3-yl-2,2-dimethylbutanamide
CID 123536010
N-but-2-en-2-yl-N-ethyl-3,3-dimethylbutanamide
CID 123549027
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
N-ethyl-N-hexa-1,3,5-trien-3-yl-3,3-dimethylbutanamide
CID 123751413
2-ethyl-N-hexa-1,3,5-trien-3-yl-N-methylbutanamide
CID 123902621
N-but-2-en-2-yl-N,3-dimethylbutanamide
CID 123906611
N-hexa-1,3,5-trien-3-yl-N-methylbutanamide
CID 123952620

Frequently Asked Questions

What is the IUPAC name of N,3,3-trimethyl-N-penta-1,3-dien-3-ylbutanamide?
The IUPAC name of N,3,3-trimethyl-N-penta-1,3-dien-3-ylbutanamide (CID 123343650) is N,3,3-trimethyl-N-penta-1,3-dien-3-ylbutanamide.
What is the SMILES notation for N,3,3-trimethyl-N-penta-1,3-dien-3-ylbutanamide?
The canonical SMILES for N,3,3-trimethyl-N-penta-1,3-dien-3-ylbutanamide is C=CC(=CC)N(C)C(=O)CC(C)(C)C.
What is the InChIKey of N,3,3-trimethyl-N-penta-1,3-dien-3-ylbutanamide?
The InChIKey is JWLDZPZYIUXFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-7-10(8-2)13(6)11(14)9-12(3,4)5/h7-8H,1,9H2,2-6H3.
What are the key properties of N,3,3-trimethyl-N-penta-1,3-dien-3-ylbutanamide?
N,3,3-trimethyl-N-penta-1,3-dien-3-ylbutanamide has a molecular weight of 195.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,3-trimethyl-N-penta-1,3-dien-3-ylbutanamide is sourced from PubChem (CID 123343650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).