2-ethoxyazepane-1-carbaldehyde

C9H17NO2 — CID 23330124

IUPAC2-ethoxyazepane-1-carbaldehyde
SMILESCCOC1CCCCCN1C=O
InChIInChI=1S/C9H17NO2/c1-2-12-9-6-4-3-5-7-10(9)8-11/h8-9H,2-7H2,1H3
InChIKeyYKADEQATNDTKJF-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.38
Rot. Bonds3

About 2-ethoxyazepane-1-carbaldehyde

2-ethoxyazepane-1-carbaldehyde (PubChem CID 23330124) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-ethoxyazepane-1-carbaldehyde.

Molecular Properties

Compound Name2-ethoxyazepane-1-carbaldehyde
PubChem CID23330124
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-ethoxyazepane-1-carbaldehyde
SMILESCCOC1CCCCCN1C=O
InChIInChI=1S/C9H17NO2/c1-2-12-9-6-4-3-5-7-10(9)8-11/h8-9H,2-7H2,1H3
InChIKeyYKADEQATNDTKJF-UHFFFAOYSA-N
XLogP1.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyazepane-1-carbaldehyde?
The IUPAC name of 2-ethoxyazepane-1-carbaldehyde (CID 23330124) is 2-ethoxyazepane-1-carbaldehyde.
What is the SMILES notation for 2-ethoxyazepane-1-carbaldehyde?
The canonical SMILES for 2-ethoxyazepane-1-carbaldehyde is CCOC1CCCCCN1C=O.
What is the InChIKey of 2-ethoxyazepane-1-carbaldehyde?
The InChIKey is YKADEQATNDTKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-2-12-9-6-4-3-5-7-10(9)8-11/h8-9H,2-7H2,1H3.
What are the key properties of 2-ethoxyazepane-1-carbaldehyde?
2-ethoxyazepane-1-carbaldehyde has a molecular weight of 171.24 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyazepane-1-carbaldehyde is sourced from PubChem (CID 23330124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).