N-but-3-enyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide

C13H19NO2 — CID 101055439

IUPACN-but-3-enyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide
SMILESC=CCCN(C)C(=O)C1=CC(C)(C)CC1=O
InChIInChI=1S/C13H19NO2/c1-5-6-7-14(4)12(16)10-8-13(2,3)9-11(10)15/h5,8H,1,6-7,9H2,2-4H3
InChIKeyHSWDVZFIGCZHIB-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.95
Rot. Bonds4

About N-but-3-enyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide

N-but-3-enyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide (PubChem CID 101055439) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is N-but-3-enyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide.

Molecular Properties

Compound NameN-but-3-enyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide
PubChem CID101055439
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC NameN-but-3-enyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide
SMILESC=CCCN(C)C(=O)C1=CC(C)(C)CC1=O
InChIInChI=1S/C13H19NO2/c1-5-6-7-14(4)12(16)10-8-13(2,3)9-11(10)15/h5,8H,1,6-7,9H2,2-4H3
InChIKeyHSWDVZFIGCZHIB-UHFFFAOYSA-N
XLogP1.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide?
The IUPAC name of N-but-3-enyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide (CID 101055439) is N-but-3-enyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide.
What is the SMILES notation for N-but-3-enyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide?
The canonical SMILES for N-but-3-enyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide is C=CCCN(C)C(=O)C1=CC(C)(C)CC1=O.
What is the InChIKey of N-but-3-enyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide?
The InChIKey is HSWDVZFIGCZHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-5-6-7-14(4)12(16)10-8-13(2,3)9-11(10)15/h5,8H,1,6-7,9H2,2-4H3.
What are the key properties of N-but-3-enyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide?
N-but-3-enyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide has a molecular weight of 221.30 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide is sourced from PubChem (CID 101055439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).