4-butanoyl-3,5-dioxo-N,N-bis(prop-2-enyl)cyclohexane-1-carboxamide

C17H23NO4 — CID 21276348

IUPAC4-butanoyl-3,5-dioxo-N,N-bis(prop-2-enyl)cyclohexane-1-carboxamide
SMILESC=CCN(CC=C)C(=O)C1CC(=O)C(C(=O)CCC)C(=O)C1
InChIInChI=1S/C17H23NO4/c1-4-7-13(19)16-14(20)10-12(11-15(16)21)17(22)18(8-5-2)9-6-3/h5-6,12,16H,2-4,7-11H2,1H3
InChIKeyNVXCYZJEQAULFP-UHFFFAOYSA-N
MW305.37 g/mol
LogP1.72
Rot. Bonds8

About 4-butanoyl-3,5-dioxo-N,N-bis(prop-2-enyl)cyclohexane-1-carboxamide

4-butanoyl-3,5-dioxo-N,N-bis(prop-2-enyl)cyclohexane-1-carboxamide (PubChem CID 21276348) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-butanoyl-3,5-dioxo-N,N-bis(prop-2-enyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butanoyl-3,5-dioxo-N,N-bis(prop-2-enyl)cyclohexane-1-carboxamide
PubChem CID21276348
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name4-butanoyl-3,5-dioxo-N,N-bis(prop-2-enyl)cyclohexane-1-carboxamide
SMILESC=CCN(CC=C)C(=O)C1CC(=O)C(C(=O)CCC)C(=O)C1
InChIInChI=1S/C17H23NO4/c1-4-7-13(19)16-14(20)10-12(11-15(16)21)17(22)18(8-5-2)9-6-3/h5-6,12,16H,2-4,7-11H2,1H3
InChIKeyNVXCYZJEQAULFP-UHFFFAOYSA-N
XLogP1.72
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-butanoyl-3,5-dioxo-N,N-bis(prop-2-enyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-butanoyl-3,5-dioxo-N,N-bis(prop-2-enyl)cyclohexane-1-carboxamide (CID 21276348) is 4-butanoyl-3,5-dioxo-N,N-bis(prop-2-enyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butanoyl-3,5-dioxo-N,N-bis(prop-2-enyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-butanoyl-3,5-dioxo-N,N-bis(prop-2-enyl)cyclohexane-1-carboxamide is C=CCN(CC=C)C(=O)C1CC(=O)C(C(=O)CCC)C(=O)C1.
What is the InChIKey of 4-butanoyl-3,5-dioxo-N,N-bis(prop-2-enyl)cyclohexane-1-carboxamide?
The InChIKey is NVXCYZJEQAULFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-4-7-13(19)16-14(20)10-12(11-15(16)21)17(22)18(8-5-2)9-6-3/h5-6,12,16H,2-4,7-11H2,1H3.
What are the key properties of 4-butanoyl-3,5-dioxo-N,N-bis(prop-2-enyl)cyclohexane-1-carboxamide?
4-butanoyl-3,5-dioxo-N,N-bis(prop-2-enyl)cyclohexane-1-carboxamide has a molecular weight of 305.37 g/mol, XLogP of 1.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyl-3,5-dioxo-N,N-bis(prop-2-enyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 21276348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).