2-(4,4-dimethylazepan-1-yl)acetaldehyde

C10H19NO — CID 65282481

IUPAC2-(4,4-dimethylazepan-1-yl)acetaldehyde
SMILESCC1(C)CCCN(CC=O)CC1
InChIInChI=1S/C10H19NO/c1-10(2)4-3-6-11(7-5-10)8-9-12/h9H,3-8H2,1-2H3
InChIKeyYILYGVCZOKNWPB-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.70
Rot. Bonds2

About 2-(4,4-dimethylazepan-1-yl)acetaldehyde

2-(4,4-dimethylazepan-1-yl)acetaldehyde (PubChem CID 65282481) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 2-(4,4-dimethylazepan-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4,4-dimethylazepan-1-yl)acetaldehyde
PubChem CID65282481
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name2-(4,4-dimethylazepan-1-yl)acetaldehyde
SMILESCC1(C)CCCN(CC=O)CC1
InChIInChI=1S/C10H19NO/c1-10(2)4-3-6-11(7-5-10)8-9-12/h9H,3-8H2,1-2H3
InChIKeyYILYGVCZOKNWPB-UHFFFAOYSA-N
XLogP1.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.70
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-(4,4-dimethylazepan-1-yl)acetaldehyde?
The IUPAC name of 2-(4,4-dimethylazepan-1-yl)acetaldehyde (CID 65282481) is 2-(4,4-dimethylazepan-1-yl)acetaldehyde.
What is the SMILES notation for 2-(4,4-dimethylazepan-1-yl)acetaldehyde?
The canonical SMILES for 2-(4,4-dimethylazepan-1-yl)acetaldehyde is CC1(C)CCCN(CC=O)CC1.
What is the InChIKey of 2-(4,4-dimethylazepan-1-yl)acetaldehyde?
The InChIKey is YILYGVCZOKNWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-10(2)4-3-6-11(7-5-10)8-9-12/h9H,3-8H2,1-2H3.
What are the key properties of 2-(4,4-dimethylazepan-1-yl)acetaldehyde?
2-(4,4-dimethylazepan-1-yl)acetaldehyde has a molecular weight of 169.27 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylazepan-1-yl)acetaldehyde is sourced from PubChem (CID 65282481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).