1-(2-prop-2-enylazepan-1-yl)propan-1-one

C12H21NO — CID 56945571

IUPAC1-(2-prop-2-enylazepan-1-yl)propan-1-one
SMILESC=CCC1CCCCCN1C(=O)CC
InChIInChI=1S/C12H21NO/c1-3-8-11-9-6-5-7-10-13(11)12(14)4-2/h3,11H,1,4-10H2,2H3
InChIKeyBTJJGSSOFXNUMU-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.74
Rot. Bonds3

About 1-(2-prop-2-enylazepan-1-yl)propan-1-one

1-(2-prop-2-enylazepan-1-yl)propan-1-one (PubChem CID 56945571) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(2-prop-2-enylazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-prop-2-enylazepan-1-yl)propan-1-one
PubChem CID56945571
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(2-prop-2-enylazepan-1-yl)propan-1-one
SMILESC=CCC1CCCCCN1C(=O)CC
InChIInChI=1S/C12H21NO/c1-3-8-11-9-6-5-7-10-13(11)12(14)4-2/h3,11H,1,4-10H2,2H3
InChIKeyBTJJGSSOFXNUMU-UHFFFAOYSA-N
XLogP2.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-prop-2-enylpiperidin-1-yl]ethanone
CID 93476405
1-(2-prop-2-enylpiperidin-1-yl)ethanone
CID 11116438
ethane;1-(2-prop-2-enylpiperidin-1-yl)pent-4-en-1-one
CID 168982127
1-(2-ethenylazocan-1-yl)propan-1-one
CID 132518905
4-oxo-4-[(2S)-2-prop-2-enylpiperidin-1-yl]butanoic acid
CID 102402490
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
amino (2R)-2-prop-2-enylazepane-1-carboxylate
CID 142113387
1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one
CID 79548971
1-[(2R)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-1-one
CID 95111821
(2S)-2-prop-2-enylpyrrolidine-1-carboxylic acid
CID 175456128
1-(2-ethylpiperidin-1-yl)pent-4-en-1-one
CID 137321053
methyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 11062814

Frequently Asked Questions

What is the IUPAC name of 1-(2-prop-2-enylazepan-1-yl)propan-1-one?
The IUPAC name of 1-(2-prop-2-enylazepan-1-yl)propan-1-one (CID 56945571) is 1-(2-prop-2-enylazepan-1-yl)propan-1-one.
What is the SMILES notation for 1-(2-prop-2-enylazepan-1-yl)propan-1-one?
The canonical SMILES for 1-(2-prop-2-enylazepan-1-yl)propan-1-one is C=CCC1CCCCCN1C(=O)CC.
What is the InChIKey of 1-(2-prop-2-enylazepan-1-yl)propan-1-one?
The InChIKey is BTJJGSSOFXNUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-3-8-11-9-6-5-7-10-13(11)12(14)4-2/h3,11H,1,4-10H2,2H3.
What are the key properties of 1-(2-prop-2-enylazepan-1-yl)propan-1-one?
1-(2-prop-2-enylazepan-1-yl)propan-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-prop-2-enylazepan-1-yl)propan-1-one is sourced from PubChem (CID 56945571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).