4-(2-ethylazepan-1-yl)-3-methylbut-2-enoic acid

C13H23NO2 — CID 104690512

IUPAC4-(2-ethylazepan-1-yl)-3-methylbut-2-enoic acid
SMILESCCC1CCCCCN1CC(C)=CC(=O)O
InChIInChI=1S/C13H23NO2/c1-3-12-7-5-4-6-8-14(12)10-11(2)9-13(15)16/h9,12H,3-8,10H2,1-2H3,(H,15,16)
InChIKeyAADJVBYRBASUBR-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.67
Rot. Bonds4

About 4-(2-ethylazepan-1-yl)-3-methylbut-2-enoic acid

4-(2-ethylazepan-1-yl)-3-methylbut-2-enoic acid (PubChem CID 104690512) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 4-(2-ethylazepan-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2-ethylazepan-1-yl)-3-methylbut-2-enoic acid
PubChem CID104690512
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name4-(2-ethylazepan-1-yl)-3-methylbut-2-enoic acid
SMILESCCC1CCCCCN1CC(C)=CC(=O)O
InChIInChI=1S/C13H23NO2/c1-3-12-7-5-4-6-8-14(12)10-11(2)9-13(15)16/h9,12H,3-8,10H2,1-2H3,(H,15,16)
InChIKeyAADJVBYRBASUBR-UHFFFAOYSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(2-ethylazepan-1-yl)-3-methylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-ethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid
CID 77005923
1-(2-ethylazepan-1-yl)butan-2-one
CID 104690718
4-(3-ethylmorpholin-4-yl)-3-methylbut-2-enoic acid
CID 77006511
1-cyclopentyl-2-(2-ethylpyrrolidin-1-yl)ethanone
CID 104750099
2-(2-ethylpiperidin-1-yl)-N-methylacetamide
CID 130635124
2-(2-ethylazepan-1-yl)-1-phenylethanone
CID 104690677
ethyl 2-[(2S)-2-ethylpiperidin-1-yl]acetate
CID 51697484
acetic acid;1-butyl-2-ethylpiperidine
CID 175583343
1-(2-ethylazepan-1-yl)ethanone
CID 115642380
2-(2-ethylazepan-1-yl)-1-(1-methylpyrrol-2-yl)ethanone
CID 112692580
1-(2-ethylazepan-1-yl)-3-phenylpropan-2-one
CID 113441826
4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbut-2-enoic acid
CID 103236006

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylazepan-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(2-ethylazepan-1-yl)-3-methylbut-2-enoic acid (CID 104690512) is 4-(2-ethylazepan-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(2-ethylazepan-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(2-ethylazepan-1-yl)-3-methylbut-2-enoic acid is CCC1CCCCCN1CC(C)=CC(=O)O.
What is the InChIKey of 4-(2-ethylazepan-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is AADJVBYRBASUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-12-7-5-4-6-8-14(12)10-11(2)9-13(15)16/h9,12H,3-8,10H2,1-2H3,(H,15,16).
What are the key properties of 4-(2-ethylazepan-1-yl)-3-methylbut-2-enoic acid?
4-(2-ethylazepan-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 225.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylazepan-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 104690512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).