3-(2-methoxy-2-oxoethyl)-2-pentyl-N-propan-2-ylcyclopentan-1-imine oxide

C16H29NO3 — CID 166527624

IUPAC3-(2-methoxy-2-oxoethyl)-2-pentyl-N-propan-2-ylcyclopentan-1-imine oxide
SMILESCCCCCC1C(=[N+]([O-])C(C)C)CCC1CC(=O)OC
InChIInChI=1S/C16H29NO3/c1-5-6-7-8-14-13(11-16(18)20-4)9-10-15(14)17(19)12(2)3/h12-14H,5-11H2,1-4H3
InChIKeyHUSWQNYYFHTQFK-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.52
Rot. Bonds7

About 3-(2-methoxy-2-oxoethyl)-2-pentyl-N-propan-2-ylcyclopentan-1-imine oxide

3-(2-methoxy-2-oxoethyl)-2-pentyl-N-propan-2-ylcyclopentan-1-imine oxide (PubChem CID 166527624) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 3-(2-methoxy-2-oxoethyl)-2-pentyl-N-propan-2-ylcyclopentan-1-imine oxide.

Molecular Properties

Compound Name3-(2-methoxy-2-oxoethyl)-2-pentyl-N-propan-2-ylcyclopentan-1-imine oxide
PubChem CID166527624
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name3-(2-methoxy-2-oxoethyl)-2-pentyl-N-propan-2-ylcyclopentan-1-imine oxide
SMILESCCCCCC1C(=[N+]([O-])C(C)C)CCC1CC(=O)OC
InChIInChI=1S/C16H29NO3/c1-5-6-7-8-14-13(11-16(18)20-4)9-10-15(14)17(19)12(2)3/h12-14H,5-11H2,1-4H3
InChIKeyHUSWQNYYFHTQFK-UHFFFAOYSA-N
XLogP3.52
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-2-oxoethyl)-2-pentyl-N-propan-2-ylcyclopentan-1-imine oxide?
The IUPAC name of 3-(2-methoxy-2-oxoethyl)-2-pentyl-N-propan-2-ylcyclopentan-1-imine oxide (CID 166527624) is 3-(2-methoxy-2-oxoethyl)-2-pentyl-N-propan-2-ylcyclopentan-1-imine oxide.
What is the SMILES notation for 3-(2-methoxy-2-oxoethyl)-2-pentyl-N-propan-2-ylcyclopentan-1-imine oxide?
The canonical SMILES for 3-(2-methoxy-2-oxoethyl)-2-pentyl-N-propan-2-ylcyclopentan-1-imine oxide is CCCCCC1C(=[N+]([O-])C(C)C)CCC1CC(=O)OC.
What is the InChIKey of 3-(2-methoxy-2-oxoethyl)-2-pentyl-N-propan-2-ylcyclopentan-1-imine oxide?
The InChIKey is HUSWQNYYFHTQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-5-6-7-8-14-13(11-16(18)20-4)9-10-15(14)17(19)12(2)3/h12-14H,5-11H2,1-4H3.
What are the key properties of 3-(2-methoxy-2-oxoethyl)-2-pentyl-N-propan-2-ylcyclopentan-1-imine oxide?
3-(2-methoxy-2-oxoethyl)-2-pentyl-N-propan-2-ylcyclopentan-1-imine oxide has a molecular weight of 283.41 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-2-oxoethyl)-2-pentyl-N-propan-2-ylcyclopentan-1-imine oxide is sourced from PubChem (CID 166527624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).