methyl 2-methyl-4-(4-methylazepan-1-yl)but-2-enoate

C13H23NO2 — CID 77074011

IUPACmethyl 2-methyl-4-(4-methylazepan-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCN1CCCC(C)CC1
InChIInChI=1S/C13H23NO2/c1-11-5-4-8-14(9-6-11)10-7-12(2)13(15)16-3/h7,11H,4-6,8-10H2,1-3H3
InChIKeyUACNYQMZCWWDSW-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.23
Rot. Bonds3

About methyl 2-methyl-4-(4-methylazepan-1-yl)but-2-enoate

methyl 2-methyl-4-(4-methylazepan-1-yl)but-2-enoate (PubChem CID 77074011) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is methyl 2-methyl-4-(4-methylazepan-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(4-methylazepan-1-yl)but-2-enoate
PubChem CID77074011
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namemethyl 2-methyl-4-(4-methylazepan-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCN1CCCC(C)CC1
InChIInChI=1S/C13H23NO2/c1-11-5-4-8-14(9-6-11)10-7-12(2)13(15)16-3/h7,11H,4-6,8-10H2,1-3H3
InChIKeyUACNYQMZCWWDSW-UHFFFAOYSA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-4-(4-methylazepan-1-yl)but-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(4-methylazepan-1-yl)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(4-methylazepan-1-yl)but-2-enoate (CID 77074011) is methyl 2-methyl-4-(4-methylazepan-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(4-methylazepan-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(4-methylazepan-1-yl)but-2-enoate is COC(=O)C(C)=CCN1CCCC(C)CC1.
What is the InChIKey of methyl 2-methyl-4-(4-methylazepan-1-yl)but-2-enoate?
The InChIKey is UACNYQMZCWWDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-11-5-4-8-14(9-6-11)10-7-12(2)13(15)16-3/h7,11H,4-6,8-10H2,1-3H3.
What are the key properties of methyl 2-methyl-4-(4-methylazepan-1-yl)but-2-enoate?
methyl 2-methyl-4-(4-methylazepan-1-yl)but-2-enoate has a molecular weight of 225.33 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(4-methylazepan-1-yl)but-2-enoate is sourced from PubChem (CID 77074011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).