N-ethyl-4,4-dimethyl-2,6-dioxo-N-prop-2-enylcyclohexane-1-carboxamide

C14H21NO3 — CID 6501549

IUPACN-ethyl-4,4-dimethyl-2,6-dioxo-N-prop-2-enylcyclohexane-1-carboxamide
SMILESC=CCN(CC)C(=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C14H21NO3/c1-5-7-15(6-2)13(18)12-10(16)8-14(3,4)9-11(12)17/h5,12H,1,6-9H2,2-4H3
InChIKeyQKKWOEXJEAITGR-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.60
Rot. Bonds4

About N-ethyl-4,4-dimethyl-2,6-dioxo-N-prop-2-enylcyclohexane-1-carboxamide

N-ethyl-4,4-dimethyl-2,6-dioxo-N-prop-2-enylcyclohexane-1-carboxamide (PubChem CID 6501549) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-ethyl-4,4-dimethyl-2,6-dioxo-N-prop-2-enylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4,4-dimethyl-2,6-dioxo-N-prop-2-enylcyclohexane-1-carboxamide
PubChem CID6501549
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC NameN-ethyl-4,4-dimethyl-2,6-dioxo-N-prop-2-enylcyclohexane-1-carboxamide
SMILESC=CCN(CC)C(=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C14H21NO3/c1-5-7-15(6-2)13(18)12-10(16)8-14(3,4)9-11(12)17/h5,12H,1,6-9H2,2-4H3
InChIKeyQKKWOEXJEAITGR-UHFFFAOYSA-N
XLogP1.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4,4-dimethyl-2,6-dioxo-N-prop-2-enylcyclohexane-1-carboxamide?
The IUPAC name of N-ethyl-4,4-dimethyl-2,6-dioxo-N-prop-2-enylcyclohexane-1-carboxamide (CID 6501549) is N-ethyl-4,4-dimethyl-2,6-dioxo-N-prop-2-enylcyclohexane-1-carboxamide.
What is the SMILES notation for N-ethyl-4,4-dimethyl-2,6-dioxo-N-prop-2-enylcyclohexane-1-carboxamide?
The canonical SMILES for N-ethyl-4,4-dimethyl-2,6-dioxo-N-prop-2-enylcyclohexane-1-carboxamide is C=CCN(CC)C(=O)C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of N-ethyl-4,4-dimethyl-2,6-dioxo-N-prop-2-enylcyclohexane-1-carboxamide?
The InChIKey is QKKWOEXJEAITGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-7-15(6-2)13(18)12-10(16)8-14(3,4)9-11(12)17/h5,12H,1,6-9H2,2-4H3.
What are the key properties of N-ethyl-4,4-dimethyl-2,6-dioxo-N-prop-2-enylcyclohexane-1-carboxamide?
N-ethyl-4,4-dimethyl-2,6-dioxo-N-prop-2-enylcyclohexane-1-carboxamide has a molecular weight of 251.33 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4,4-dimethyl-2,6-dioxo-N-prop-2-enylcyclohexane-1-carboxamide is sourced from PubChem (CID 6501549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).