2-[(2-ethylazepan-1-yl)methyl]-2-methylpentanal

C15H29NO — CID 104691907

IUPAC2-[(2-ethylazepan-1-yl)methyl]-2-methylpentanal
SMILESCCCC(C)(C=O)CN1CCCCCC1CC
InChIInChI=1S/C15H29NO/c1-4-10-15(3,13-17)12-16-11-8-6-7-9-14(16)5-2/h13-14H,4-12H2,1-3H3
InChIKeyYRBYIOPVZUPBQL-UHFFFAOYSA-N
MW239.40 g/mol
LogP3.65
Rot. Bonds6

About 2-[(2-ethylazepan-1-yl)methyl]-2-methylpentanal

2-[(2-ethylazepan-1-yl)methyl]-2-methylpentanal (PubChem CID 104691907) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is 2-[(2-ethylazepan-1-yl)methyl]-2-methylpentanal.

Molecular Properties

Compound Name2-[(2-ethylazepan-1-yl)methyl]-2-methylpentanal
PubChem CID104691907
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name2-[(2-ethylazepan-1-yl)methyl]-2-methylpentanal
SMILESCCCC(C)(C=O)CN1CCCCCC1CC
InChIInChI=1S/C15H29NO/c1-4-10-15(3,13-17)12-16-11-8-6-7-9-14(16)5-2/h13-14H,4-12H2,1-3H3
InChIKeyYRBYIOPVZUPBQL-UHFFFAOYSA-N
XLogP3.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-ethylpiperidin-1-yl)methyl]-2-methylpentanal
CID 62277726
1-(2-ethylazepan-1-yl)-2-methylpentan-2-amine
CID 104690407
2-[(2-ethylazepan-1-yl)methyl]-2-methylpentan-1-ol
CID 113441966
2-[(4-ethylpiperidin-1-yl)methyl]-2-methylpentanal
CID 62277215
3-(2-ethylazepan-1-yl)-2-methylpropanal
CID 112545832
2-[(3-ethylpiperidin-1-yl)methyl]-2-methylpentanal
CID 62276202
3-(2-ethylpiperidin-1-yl)-2,2-dimethylpropan-1-ol
CID 62271835
2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butane-1-thiol
CID 104692967
2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butan-1-amine
CID 104690375
2-[(4-hydroxypiperidin-1-yl)methyl]-2-methylpentanal
CID 62277702
2-methyl-2-[(3-methylpyrrolidin-1-yl)methyl]pentanal
CID 62278121
3-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 104691653

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylazepan-1-yl)methyl]-2-methylpentanal?
The IUPAC name of 2-[(2-ethylazepan-1-yl)methyl]-2-methylpentanal (CID 104691907) is 2-[(2-ethylazepan-1-yl)methyl]-2-methylpentanal.
What is the SMILES notation for 2-[(2-ethylazepan-1-yl)methyl]-2-methylpentanal?
The canonical SMILES for 2-[(2-ethylazepan-1-yl)methyl]-2-methylpentanal is CCCC(C)(C=O)CN1CCCCCC1CC.
What is the InChIKey of 2-[(2-ethylazepan-1-yl)methyl]-2-methylpentanal?
The InChIKey is YRBYIOPVZUPBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO/c1-4-10-15(3,13-17)12-16-11-8-6-7-9-14(16)5-2/h13-14H,4-12H2,1-3H3.
What are the key properties of 2-[(2-ethylazepan-1-yl)methyl]-2-methylpentanal?
2-[(2-ethylazepan-1-yl)methyl]-2-methylpentanal has a molecular weight of 239.40 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylazepan-1-yl)methyl]-2-methylpentanal is sourced from PubChem (CID 104691907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).