N,N,3-trimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

C16H23NO3 — CID 14415098

IUPACN,N,3-trimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)C)=C(C)C1=O
InChIInChI=1S/C16H23NO3/c1-9-10(2)15(20)13(11(3)14(9)19)16(4,5)8-12(18)17(6)7/h8H2,1-7H3
InChIKeyWVRLLEDKQUQRDS-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.30
Rot. Bonds3

About N,N,3-trimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

N,N,3-trimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (PubChem CID 14415098) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is N,N,3-trimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

Molecular Properties

Compound NameN,N,3-trimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
PubChem CID14415098
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC NameN,N,3-trimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)C)=C(C)C1=O
InChIInChI=1S/C16H23NO3/c1-9-10(2)15(20)13(11(3)14(9)19)16(4,5)8-12(18)17(6)7/h8H2,1-7H3
InChIKeyWVRLLEDKQUQRDS-UHFFFAOYSA-N
XLogP2.30
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N,3-trimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The IUPAC name of N,N,3-trimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (CID 14415098) is N,N,3-trimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.
What is the SMILES notation for N,N,3-trimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The canonical SMILES for N,N,3-trimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)C)=C(C)C1=O.
What is the InChIKey of N,N,3-trimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The InChIKey is WVRLLEDKQUQRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-9-10(2)15(20)13(11(3)14(9)19)16(4,5)8-12(18)17(6)7/h8H2,1-7H3.
What are the key properties of N,N,3-trimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
N,N,3-trimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide has a molecular weight of 277.36 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3-trimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is sourced from PubChem (CID 14415098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).