1-cycloheptyl-2-(2-methylazepan-1-yl)ethane-1,2-dione

C16H27NO2 — CID 20713836

IUPAC1-cycloheptyl-2-(2-methylazepan-1-yl)ethane-1,2-dione
SMILESCC1CCCCCN1C(=O)C(=O)C1CCCCCC1
InChIInChI=1S/C16H27NO2/c1-13-9-5-4-8-12-17(13)16(19)15(18)14-10-6-2-3-7-11-14/h13-14H,2-12H2,1H3
InChIKeyWQNCTCFSVFJLRC-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.32
Rot. Bonds2

About 1-cycloheptyl-2-(2-methylazepan-1-yl)ethane-1,2-dione

1-cycloheptyl-2-(2-methylazepan-1-yl)ethane-1,2-dione (PubChem CID 20713836) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 1-cycloheptyl-2-(2-methylazepan-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-cycloheptyl-2-(2-methylazepan-1-yl)ethane-1,2-dione
PubChem CID20713836
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name1-cycloheptyl-2-(2-methylazepan-1-yl)ethane-1,2-dione
SMILESCC1CCCCCN1C(=O)C(=O)C1CCCCCC1
InChIInChI=1S/C16H27NO2/c1-13-9-5-4-8-12-17(13)16(19)15(18)14-10-6-2-3-7-11-14/h13-14H,2-12H2,1H3
InChIKeyWQNCTCFSVFJLRC-UHFFFAOYSA-N
XLogP3.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-2-(2-methylazepan-1-yl)ethane-1,2-dione?
The IUPAC name of 1-cycloheptyl-2-(2-methylazepan-1-yl)ethane-1,2-dione (CID 20713836) is 1-cycloheptyl-2-(2-methylazepan-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-cycloheptyl-2-(2-methylazepan-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-cycloheptyl-2-(2-methylazepan-1-yl)ethane-1,2-dione is CC1CCCCCN1C(=O)C(=O)C1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-2-(2-methylazepan-1-yl)ethane-1,2-dione?
The InChIKey is WQNCTCFSVFJLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-13-9-5-4-8-12-17(13)16(19)15(18)14-10-6-2-3-7-11-14/h13-14H,2-12H2,1H3.
What are the key properties of 1-cycloheptyl-2-(2-methylazepan-1-yl)ethane-1,2-dione?
1-cycloheptyl-2-(2-methylazepan-1-yl)ethane-1,2-dione has a molecular weight of 265.40 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-2-(2-methylazepan-1-yl)ethane-1,2-dione is sourced from PubChem (CID 20713836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).