2-ethyl-4-[2-(hydroxymethyl)azepan-1-yl]but-2-enoic acid

C13H23NO3 — CID 104891550

IUPAC2-ethyl-4-[2-(hydroxymethyl)azepan-1-yl]but-2-enoic acid
SMILESCCC(=CCN1CCCCCC1CO)C(=O)O
InChIInChI=1S/C13H23NO3/c1-2-11(13(16)17)7-9-14-8-5-3-4-6-12(14)10-15/h7,12,15H,2-6,8-10H2,1H3,(H,16,17)
InChIKeyBIEDDRROFVQALX-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.64
Rot. Bonds5

About 2-ethyl-4-[2-(hydroxymethyl)azepan-1-yl]but-2-enoic acid

2-ethyl-4-[2-(hydroxymethyl)azepan-1-yl]but-2-enoic acid (PubChem CID 104891550) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-ethyl-4-[2-(hydroxymethyl)azepan-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[2-(hydroxymethyl)azepan-1-yl]but-2-enoic acid
PubChem CID104891550
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2-ethyl-4-[2-(hydroxymethyl)azepan-1-yl]but-2-enoic acid
SMILESCCC(=CCN1CCCCCC1CO)C(=O)O
InChIInChI=1S/C13H23NO3/c1-2-11(13(16)17)7-9-14-8-5-3-4-6-12(14)10-15/h7,12,15H,2-6,8-10H2,1H3,(H,16,17)
InChIKeyBIEDDRROFVQALX-UHFFFAOYSA-N
XLogP1.64
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-(hydroxymethyl)azepan-1-yl]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[2-(hydroxymethyl)azepan-1-yl]but-2-enoic acid (CID 104891550) is 2-ethyl-4-[2-(hydroxymethyl)azepan-1-yl]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[2-(hydroxymethyl)azepan-1-yl]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[2-(hydroxymethyl)azepan-1-yl]but-2-enoic acid is CCC(=CCN1CCCCCC1CO)C(=O)O.
What is the InChIKey of 2-ethyl-4-[2-(hydroxymethyl)azepan-1-yl]but-2-enoic acid?
The InChIKey is BIEDDRROFVQALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-2-11(13(16)17)7-9-14-8-5-3-4-6-12(14)10-15/h7,12,15H,2-6,8-10H2,1H3,(H,16,17).
What are the key properties of 2-ethyl-4-[2-(hydroxymethyl)azepan-1-yl]but-2-enoic acid?
2-ethyl-4-[2-(hydroxymethyl)azepan-1-yl]but-2-enoic acid has a molecular weight of 241.33 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-(hydroxymethyl)azepan-1-yl]but-2-enoic acid is sourced from PubChem (CID 104891550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).