2-(5-hydroxy-3,3-dimethylazepan-1-yl)-2-methylpropanal

C12H23NO2 — CID 131219160

IUPAC2-(5-hydroxy-3,3-dimethylazepan-1-yl)-2-methylpropanal
SMILESCC1(C)CC(O)CCN(C(C)(C)C=O)C1
InChIInChI=1S/C12H23NO2/c1-11(2)7-10(15)5-6-13(8-11)12(3,4)9-14/h9-10,15H,5-8H2,1-4H3
InChIKeyGWHCEHVYMVUEQA-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.45
Rot. Bonds2

About 2-(5-hydroxy-3,3-dimethylazepan-1-yl)-2-methylpropanal

2-(5-hydroxy-3,3-dimethylazepan-1-yl)-2-methylpropanal (PubChem CID 131219160) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-(5-hydroxy-3,3-dimethylazepan-1-yl)-2-methylpropanal.

Molecular Properties

Compound Name2-(5-hydroxy-3,3-dimethylazepan-1-yl)-2-methylpropanal
PubChem CID131219160
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-(5-hydroxy-3,3-dimethylazepan-1-yl)-2-methylpropanal
SMILESCC1(C)CC(O)CCN(C(C)(C)C=O)C1
InChIInChI=1S/C12H23NO2/c1-11(2)7-10(15)5-6-13(8-11)12(3,4)9-14/h9-10,15H,5-8H2,1-4H3
InChIKeyGWHCEHVYMVUEQA-UHFFFAOYSA-N
XLogP1.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
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-(5-hydroxy-3,3-dimethylazepan-1-yl)-2-methylpropanal?
The IUPAC name of 2-(5-hydroxy-3,3-dimethylazepan-1-yl)-2-methylpropanal (CID 131219160) is 2-(5-hydroxy-3,3-dimethylazepan-1-yl)-2-methylpropanal.
What is the SMILES notation for 2-(5-hydroxy-3,3-dimethylazepan-1-yl)-2-methylpropanal?
The canonical SMILES for 2-(5-hydroxy-3,3-dimethylazepan-1-yl)-2-methylpropanal is CC1(C)CC(O)CCN(C(C)(C)C=O)C1.
What is the InChIKey of 2-(5-hydroxy-3,3-dimethylazepan-1-yl)-2-methylpropanal?
The InChIKey is GWHCEHVYMVUEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-11(2)7-10(15)5-6-13(8-11)12(3,4)9-14/h9-10,15H,5-8H2,1-4H3.
What are the key properties of 2-(5-hydroxy-3,3-dimethylazepan-1-yl)-2-methylpropanal?
2-(5-hydroxy-3,3-dimethylazepan-1-yl)-2-methylpropanal has a molecular weight of 213.32 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-3,3-dimethylazepan-1-yl)-2-methylpropanal is sourced from PubChem (CID 131219160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).