7-methyl-3-(3-methylidenepentyl)-4,5-dihydro-3H-azocine-2,8-dione

C14H21NO2 — CID 123240846

IUPAC7-methyl-3-(3-methylidenepentyl)-4,5-dihydro-3H-azocine-2,8-dione
SMILESC=C(CC)CCC1CCC=C(C)C(=O)NC1=O
InChIInChI=1S/C14H21NO2/c1-4-10(2)8-9-12-7-5-6-11(3)13(16)15-14(12)17/h6,12H,2,4-5,7-9H2,1,3H3,(H,15,16,17)
InChIKeyXKLKBTCOMTYPJJ-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.73
Rot. Bonds4

About 7-methyl-3-(3-methylidenepentyl)-4,5-dihydro-3H-azocine-2,8-dione

7-methyl-3-(3-methylidenepentyl)-4,5-dihydro-3H-azocine-2,8-dione (PubChem CID 123240846) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 7-methyl-3-(3-methylidenepentyl)-4,5-dihydro-3H-azocine-2,8-dione.

Molecular Properties

Compound Name7-methyl-3-(3-methylidenepentyl)-4,5-dihydro-3H-azocine-2,8-dione
PubChem CID123240846
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name7-methyl-3-(3-methylidenepentyl)-4,5-dihydro-3H-azocine-2,8-dione
SMILESC=C(CC)CCC1CCC=C(C)C(=O)NC1=O
InChIInChI=1S/C14H21NO2/c1-4-10(2)8-9-12-7-5-6-11(3)13(16)15-14(12)17/h6,12H,2,4-5,7-9H2,1,3H3,(H,15,16,17)
InChIKeyXKLKBTCOMTYPJJ-UHFFFAOYSA-N
XLogP2.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(3-methylidenepentyl)-4,5-dihydro-3H-azocine-2,8-dione?
The IUPAC name of 7-methyl-3-(3-methylidenepentyl)-4,5-dihydro-3H-azocine-2,8-dione (CID 123240846) is 7-methyl-3-(3-methylidenepentyl)-4,5-dihydro-3H-azocine-2,8-dione.
What is the SMILES notation for 7-methyl-3-(3-methylidenepentyl)-4,5-dihydro-3H-azocine-2,8-dione?
The canonical SMILES for 7-methyl-3-(3-methylidenepentyl)-4,5-dihydro-3H-azocine-2,8-dione is C=C(CC)CCC1CCC=C(C)C(=O)NC1=O.
What is the InChIKey of 7-methyl-3-(3-methylidenepentyl)-4,5-dihydro-3H-azocine-2,8-dione?
The InChIKey is XKLKBTCOMTYPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-10(2)8-9-12-7-5-6-11(3)13(16)15-14(12)17/h6,12H,2,4-5,7-9H2,1,3H3,(H,15,16,17).
What are the key properties of 7-methyl-3-(3-methylidenepentyl)-4,5-dihydro-3H-azocine-2,8-dione?
7-methyl-3-(3-methylidenepentyl)-4,5-dihydro-3H-azocine-2,8-dione has a molecular weight of 235.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(3-methylidenepentyl)-4,5-dihydro-3H-azocine-2,8-dione is sourced from PubChem (CID 123240846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).