2,7-diethoxyazepane-1-carbaldehyde

C11H21NO3 — CID 23330137

IUPAC2,7-diethoxyazepane-1-carbaldehyde
SMILESCCOC1CCCCC(OCC)N1C=O
InChIInChI=1S/C11H21NO3/c1-3-14-10-7-5-6-8-11(15-4-2)12(10)9-13/h9-11H,3-8H2,1-2H3
InChIKeyYUVBNVSCPHUIPR-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.74
Rot. Bonds5

About 2,7-diethoxyazepane-1-carbaldehyde

2,7-diethoxyazepane-1-carbaldehyde (PubChem CID 23330137) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 2,7-diethoxyazepane-1-carbaldehyde.

Molecular Properties

Compound Name2,7-diethoxyazepane-1-carbaldehyde
PubChem CID23330137
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name2,7-diethoxyazepane-1-carbaldehyde
SMILESCCOC1CCCCC(OCC)N1C=O
InChIInChI=1S/C11H21NO3/c1-3-14-10-7-5-6-8-11(15-4-2)12(10)9-13/h9-11H,3-8H2,1-2H3
InChIKeyYUVBNVSCPHUIPR-UHFFFAOYSA-N
XLogP1.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-diethoxyazepane-1-carbaldehyde?
The IUPAC name of 2,7-diethoxyazepane-1-carbaldehyde (CID 23330137) is 2,7-diethoxyazepane-1-carbaldehyde.
What is the SMILES notation for 2,7-diethoxyazepane-1-carbaldehyde?
The canonical SMILES for 2,7-diethoxyazepane-1-carbaldehyde is CCOC1CCCCC(OCC)N1C=O.
What is the InChIKey of 2,7-diethoxyazepane-1-carbaldehyde?
The InChIKey is YUVBNVSCPHUIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-3-14-10-7-5-6-8-11(15-4-2)12(10)9-13/h9-11H,3-8H2,1-2H3.
What are the key properties of 2,7-diethoxyazepane-1-carbaldehyde?
2,7-diethoxyazepane-1-carbaldehyde has a molecular weight of 215.29 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diethoxyazepane-1-carbaldehyde is sourced from PubChem (CID 23330137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).