2,2-dimethyl-N-[(Z)-3-oxooct-1-enyl]propanamide

C13H23NO2 — CID 134967376

IUPAC2,2-dimethyl-N-[(Z)-3-oxooct-1-enyl]propanamide
SMILESCCCCCC(=O)/C=C\NC(=O)C(C)(C)C
InChIInChI=1S/C13H23NO2/c1-5-6-7-8-11(15)9-10-14-12(16)13(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,16)/b10-9-
InChIKeyRCSHYUKQWZFRKQ-KTKRTIGZSA-N
MW225.33 g/mol
LogP2.81
Rot. Bonds6

About 2,2-dimethyl-N-[(Z)-3-oxooct-1-enyl]propanamide

2,2-dimethyl-N-[(Z)-3-oxooct-1-enyl]propanamide (PubChem CID 134967376) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(Z)-3-oxooct-1-enyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(Z)-3-oxooct-1-enyl]propanamide
PubChem CID134967376
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2,2-dimethyl-N-[(Z)-3-oxooct-1-enyl]propanamide
SMILESCCCCCC(=O)/C=C\NC(=O)C(C)(C)C
InChIInChI=1S/C13H23NO2/c1-5-6-7-8-11(15)9-10-14-12(16)13(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,16)/b10-9-
InChIKeyRCSHYUKQWZFRKQ-KTKRTIGZSA-N
XLogP2.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(Z)-3-oxooct-1-enyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(Z)-3-oxooct-1-enyl]propanamide (CID 134967376) is 2,2-dimethyl-N-[(Z)-3-oxooct-1-enyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(Z)-3-oxooct-1-enyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(Z)-3-oxooct-1-enyl]propanamide is CCCCCC(=O)/C=C\NC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-N-[(Z)-3-oxooct-1-enyl]propanamide?
The InChIKey is RCSHYUKQWZFRKQ-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H23NO2/c1-5-6-7-8-11(15)9-10-14-12(16)13(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,16)/b10-9-.
What are the key properties of 2,2-dimethyl-N-[(Z)-3-oxooct-1-enyl]propanamide?
2,2-dimethyl-N-[(Z)-3-oxooct-1-enyl]propanamide has a molecular weight of 225.33 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(Z)-3-oxooct-1-enyl]propanamide is sourced from PubChem (CID 134967376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).