[4-(2-methoxy-2-oxoethyl)cyclohexyl]azanium

C9H18NO2+ — CID 4190458

IUPAC[4-(2-methoxy-2-oxoethyl)cyclohexyl]azanium
SMILESCOC(=O)CC1CCC([NH3+])CC1
InChIInChI=1S/C9H17NO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h7-8H,2-6,10H2,1H3/p+1
InChIKeyXWSOUSNMNNHZMD-UHFFFAOYSA-O
MW172.25 g/mol
LogP0.35
Rot. Bonds2

About [4-(2-methoxy-2-oxoethyl)cyclohexyl]azanium

[4-(2-methoxy-2-oxoethyl)cyclohexyl]azanium (PubChem CID 4190458) has the molecular formula C9H18NO2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is [4-(2-methoxy-2-oxoethyl)cyclohexyl]azanium.

Molecular Properties

Compound Name[4-(2-methoxy-2-oxoethyl)cyclohexyl]azanium
PubChem CID4190458
Molecular FormulaC9H18NO2+
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Name[4-(2-methoxy-2-oxoethyl)cyclohexyl]azanium
SMILESCOC(=O)CC1CCC([NH3+])CC1
InChIInChI=1S/C9H17NO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h7-8H,2-6,10H2,1H3/p+1
InChIKeyXWSOUSNMNNHZMD-UHFFFAOYSA-O
XLogP0.35
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-2-oxoethyl)cyclohexyl]azanium?
The IUPAC name of [4-(2-methoxy-2-oxoethyl)cyclohexyl]azanium (CID 4190458) is [4-(2-methoxy-2-oxoethyl)cyclohexyl]azanium.
What is the SMILES notation for [4-(2-methoxy-2-oxoethyl)cyclohexyl]azanium?
The canonical SMILES for [4-(2-methoxy-2-oxoethyl)cyclohexyl]azanium is COC(=O)CC1CCC([NH3+])CC1.
What is the InChIKey of [4-(2-methoxy-2-oxoethyl)cyclohexyl]azanium?
The InChIKey is XWSOUSNMNNHZMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h7-8H,2-6,10H2,1H3/p+1.
What are the key properties of [4-(2-methoxy-2-oxoethyl)cyclohexyl]azanium?
[4-(2-methoxy-2-oxoethyl)cyclohexyl]azanium has a molecular weight of 172.25 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-2-oxoethyl)cyclohexyl]azanium is sourced from PubChem (CID 4190458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).