N-[(Z)-1-ethoxy-4,4-dimethyl-3-oxopent-1-enyl]benzamide

C16H21NO3 — CID 11492804

IUPACN-[(Z)-1-ethoxy-4,4-dimethyl-3-oxopent-1-enyl]benzamide
SMILESCCO/C(=C\C(=O)C(C)(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-5-20-14(11-13(18)16(2,3)4)17-15(19)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3,(H,17,19)/b14-11-
InChIKeyFKGNVAXDHAZTHX-KAMYIIQDSA-N
MW275.35 g/mol
LogP2.91
Rot. Bonds5

About N-[(Z)-1-ethoxy-4,4-dimethyl-3-oxopent-1-enyl]benzamide

N-[(Z)-1-ethoxy-4,4-dimethyl-3-oxopent-1-enyl]benzamide (PubChem CID 11492804) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-[(Z)-1-ethoxy-4,4-dimethyl-3-oxopent-1-enyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-ethoxy-4,4-dimethyl-3-oxopent-1-enyl]benzamide
PubChem CID11492804
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC NameN-[(Z)-1-ethoxy-4,4-dimethyl-3-oxopent-1-enyl]benzamide
SMILESCCO/C(=C\C(=O)C(C)(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-5-20-14(11-13(18)16(2,3)4)17-15(19)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3,(H,17,19)/b14-11-
InChIKeyFKGNVAXDHAZTHX-KAMYIIQDSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 134921259
1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one
CID 72743571
ethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate
CID 20849886
ethyl (E)-4,5-dibenzamidopent-4-enoate
CID 6377265
ethyl 2-benzamidohex-2-enoate
CID 54135301
ethyl 2-benzamido-4-methylpent-2-enoate
CID 174918416
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
CID 166593676
ethyl (E)-3-anilino-3-ethoxyprop-2-enoate
CID 134965234
N-(3,3-dimethyl-2-oxobutanoyl)benzamide
CID 132515762
ethyl (2Z)-4-benzamido-2-cyano-3-hydroxy-5-phenylpenta-2,4-dienoate
CID 54689780
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-ethoxy-4,4-dimethyl-3-oxopent-1-enyl]benzamide?
The IUPAC name of N-[(Z)-1-ethoxy-4,4-dimethyl-3-oxopent-1-enyl]benzamide (CID 11492804) is N-[(Z)-1-ethoxy-4,4-dimethyl-3-oxopent-1-enyl]benzamide.
What is the SMILES notation for N-[(Z)-1-ethoxy-4,4-dimethyl-3-oxopent-1-enyl]benzamide?
The canonical SMILES for N-[(Z)-1-ethoxy-4,4-dimethyl-3-oxopent-1-enyl]benzamide is CCO/C(=C\C(=O)C(C)(C)C)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-ethoxy-4,4-dimethyl-3-oxopent-1-enyl]benzamide?
The InChIKey is FKGNVAXDHAZTHX-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-20-14(11-13(18)16(2,3)4)17-15(19)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3,(H,17,19)/b14-11-.
What are the key properties of N-[(Z)-1-ethoxy-4,4-dimethyl-3-oxopent-1-enyl]benzamide?
N-[(Z)-1-ethoxy-4,4-dimethyl-3-oxopent-1-enyl]benzamide has a molecular weight of 275.35 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-ethoxy-4,4-dimethyl-3-oxopent-1-enyl]benzamide is sourced from PubChem (CID 11492804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).