3-amino-1-[(2Z)-cyclooct-2-en-1-yl]butan-1-one

C12H21NO — CID 156532949

IUPAC3-amino-1-[(2Z)-cyclooct-2-en-1-yl]butan-1-one
SMILESCC(N)CC(=O)C1/C=C\CCCCC1
InChIInChI=1S/C12H21NO/c1-10(13)9-12(14)11-7-5-3-2-4-6-8-11/h5,7,10-11H,2-4,6,8-9,13H2,1H3/b7-5-
InChIKeyXXCUIDJRBSWWGF-ALCCZGGFSA-N
MW195.31 g/mol
LogP2.43
Rot. Bonds3

About 3-amino-1-[(2Z)-cyclooct-2-en-1-yl]butan-1-one

3-amino-1-[(2Z)-cyclooct-2-en-1-yl]butan-1-one (PubChem CID 156532949) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-amino-1-[(2Z)-cyclooct-2-en-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-1-[(2Z)-cyclooct-2-en-1-yl]butan-1-one
PubChem CID156532949
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-amino-1-[(2Z)-cyclooct-2-en-1-yl]butan-1-one
SMILESCC(N)CC(=O)C1/C=C\CCCCC1
InChIInChI=1S/C12H21NO/c1-10(13)9-12(14)11-7-5-3-2-4-6-8-11/h5,7,10-11H,2-4,6,8-9,13H2,1H3/b7-5-
InChIKeyXXCUIDJRBSWWGF-ALCCZGGFSA-N
XLogP2.43
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-amino-1-[(2Z)-cyclooct-2-en-1-yl]butan-1-one?
The IUPAC name of 3-amino-1-[(2Z)-cyclooct-2-en-1-yl]butan-1-one (CID 156532949) is 3-amino-1-[(2Z)-cyclooct-2-en-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-1-[(2Z)-cyclooct-2-en-1-yl]butan-1-one?
The canonical SMILES for 3-amino-1-[(2Z)-cyclooct-2-en-1-yl]butan-1-one is CC(N)CC(=O)C1/C=C\CCCCC1.
What is the InChIKey of 3-amino-1-[(2Z)-cyclooct-2-en-1-yl]butan-1-one?
The InChIKey is XXCUIDJRBSWWGF-ALCCZGGFSA-N. The full InChI is InChI=1S/C12H21NO/c1-10(13)9-12(14)11-7-5-3-2-4-6-8-11/h5,7,10-11H,2-4,6,8-9,13H2,1H3/b7-5-.
What are the key properties of 3-amino-1-[(2Z)-cyclooct-2-en-1-yl]butan-1-one?
3-amino-1-[(2Z)-cyclooct-2-en-1-yl]butan-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(2Z)-cyclooct-2-en-1-yl]butan-1-one is sourced from PubChem (CID 156532949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).