methyl 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoate

C13H23NO3 — CID 104891551

IUPACmethyl 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCCCCC1CO
InChIInChI=1S/C13H23NO3/c1-11(13(16)17-2)7-9-14-8-5-3-4-6-12(14)10-15/h7,12,15H,3-6,8-10H2,1-2H3
InChIKeyZLBAHGZXJQYWCB-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.34
Rot. Bonds4

About methyl 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoate

methyl 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoate (PubChem CID 104891551) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoate
PubChem CID104891551
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCCCCC1CO
InChIInChI=1S/C13H23NO3/c1-11(13(16)17-2)7-9-14-8-5-3-4-6-12(14)10-15/h7,12,15H,3-6,8-10H2,1-2H3
InChIKeyZLBAHGZXJQYWCB-UHFFFAOYSA-N
XLogP1.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoate (CID 104891551) is methyl 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoate is COC(=O)C(C)=CCN1CCCCCC1CO.
What is the InChIKey of methyl 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoate?
The InChIKey is ZLBAHGZXJQYWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-11(13(16)17-2)7-9-14-8-5-3-4-6-12(14)10-15/h7,12,15H,3-6,8-10H2,1-2H3.
What are the key properties of methyl 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoate?
methyl 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoate has a molecular weight of 241.33 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 104891551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).