(E)-N-[4-(cyclobuten-1-yl)-3,3-dimethyl-4-oxobutyl]-N,5,5-trimethyl-4-oxohex-2-enamide

C19H29NO3 — CID 167253175

IUPAC(E)-N-[4-(cyclobuten-1-yl)-3,3-dimethyl-4-oxobutyl]-N,5,5-trimethyl-4-oxohex-2-enamide
SMILESCN(CCC(C)(C)C(=O)C1=CCC1)C(=O)/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C19H29NO3/c1-18(2,3)15(21)10-11-16(22)20(6)13-12-19(4,5)17(23)14-8-7-9-14/h8,10-11H,7,9,12-13H2,1-6H3/b11-10+
InChIKeyFPYMIQOWVUEUNJ-ZHACJKMWSA-N
MW319.45 g/mol
LogP3.32
Rot. Bonds7

About (E)-N-[4-(cyclobuten-1-yl)-3,3-dimethyl-4-oxobutyl]-N,5,5-trimethyl-4-oxohex-2-enamide

(E)-N-[4-(cyclobuten-1-yl)-3,3-dimethyl-4-oxobutyl]-N,5,5-trimethyl-4-oxohex-2-enamide (PubChem CID 167253175) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is (E)-N-[4-(cyclobuten-1-yl)-3,3-dimethyl-4-oxobutyl]-N,5,5-trimethyl-4-oxohex-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(cyclobuten-1-yl)-3,3-dimethyl-4-oxobutyl]-N,5,5-trimethyl-4-oxohex-2-enamide
PubChem CID167253175
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name(E)-N-[4-(cyclobuten-1-yl)-3,3-dimethyl-4-oxobutyl]-N,5,5-trimethyl-4-oxohex-2-enamide
SMILESCN(CCC(C)(C)C(=O)C1=CCC1)C(=O)/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C19H29NO3/c1-18(2,3)15(21)10-11-16(22)20(6)13-12-19(4,5)17(23)14-8-7-9-14/h8,10-11H,7,9,12-13H2,1-6H3/b11-10+
InChIKeyFPYMIQOWVUEUNJ-ZHACJKMWSA-N
XLogP3.32
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[4-(cyclobuten-1-yl)-3,3-dimethyl-4-oxobutyl]-N,5,5-trimethyl-4-oxohex-2-enamide 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 (E)-N-[4-(cyclobuten-1-yl)-3,3-dimethyl-4-oxobutyl]-N,5,5-trimethyl-4-oxohex-2-enamide?
The IUPAC name of (E)-N-[4-(cyclobuten-1-yl)-3,3-dimethyl-4-oxobutyl]-N,5,5-trimethyl-4-oxohex-2-enamide (CID 167253175) is (E)-N-[4-(cyclobuten-1-yl)-3,3-dimethyl-4-oxobutyl]-N,5,5-trimethyl-4-oxohex-2-enamide.
What is the SMILES notation for (E)-N-[4-(cyclobuten-1-yl)-3,3-dimethyl-4-oxobutyl]-N,5,5-trimethyl-4-oxohex-2-enamide?
The canonical SMILES for (E)-N-[4-(cyclobuten-1-yl)-3,3-dimethyl-4-oxobutyl]-N,5,5-trimethyl-4-oxohex-2-enamide is CN(CCC(C)(C)C(=O)C1=CCC1)C(=O)/C=C/C(=O)C(C)(C)C.
What is the InChIKey of (E)-N-[4-(cyclobuten-1-yl)-3,3-dimethyl-4-oxobutyl]-N,5,5-trimethyl-4-oxohex-2-enamide?
The InChIKey is FPYMIQOWVUEUNJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H29NO3/c1-18(2,3)15(21)10-11-16(22)20(6)13-12-19(4,5)17(23)14-8-7-9-14/h8,10-11H,7,9,12-13H2,1-6H3/b11-10+.
What are the key properties of (E)-N-[4-(cyclobuten-1-yl)-3,3-dimethyl-4-oxobutyl]-N,5,5-trimethyl-4-oxohex-2-enamide?
(E)-N-[4-(cyclobuten-1-yl)-3,3-dimethyl-4-oxobutyl]-N,5,5-trimethyl-4-oxohex-2-enamide has a molecular weight of 319.45 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(cyclobuten-1-yl)-3,3-dimethyl-4-oxobutyl]-N,5,5-trimethyl-4-oxohex-2-enamide is sourced from PubChem (CID 167253175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).