2,2-dimethyl-1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]propan-1-one

C12H21NO — CID 129103582

IUPAC2,2-dimethyl-1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CC/C=C\CCC1
InChIInChI=1S/C12H21NO/c1-12(2,3)11(14)13-9-7-5-4-6-8-10-13/h4-5H,6-10H2,1-3H3/b5-4-
InChIKeyUPJOZTLVSZFZFR-PLNGDYQASA-N
MW195.31 g/mol
LogP2.60
Rot. Bonds

About 2,2-dimethyl-1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]propan-1-one

2,2-dimethyl-1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]propan-1-one (PubChem CID 129103582) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]propan-1-one
PubChem CID129103582
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2,2-dimethyl-1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CC/C=C\CCC1
InChIInChI=1S/C12H21NO/c1-12(2,3)11(14)13-9-7-5-4-6-8-10-13/h4-5H,6-10H2,1-3H3/b5-4-
InChIKeyUPJOZTLVSZFZFR-PLNGDYQASA-N
XLogP2.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]propan-1-one (CID 129103582) is 2,2-dimethyl-1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CC/C=C\CCC1.
What is the InChIKey of 2,2-dimethyl-1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]propan-1-one?
The InChIKey is UPJOZTLVSZFZFR-PLNGDYQASA-N. The full InChI is InChI=1S/C12H21NO/c1-12(2,3)11(14)13-9-7-5-4-6-8-10-13/h4-5H,6-10H2,1-3H3/b5-4-.
What are the key properties of 2,2-dimethyl-1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]propan-1-one?
2,2-dimethyl-1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]propan-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]propan-1-one is sourced from PubChem (CID 129103582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).