2-ethyl-4-(2-methylazepan-1-yl)but-2-enoic acid

C13H23NO2 — CID 77102013

IUPAC2-ethyl-4-(2-methylazepan-1-yl)but-2-enoic acid
SMILESCCC(=CCN1CCCCCC1C)C(=O)O
InChIInChI=1S/C13H23NO2/c1-3-12(13(15)16)8-10-14-9-6-4-5-7-11(14)2/h8,11H,3-7,9-10H2,1-2H3,(H,15,16)
InChIKeyZOUZGCZXJXENHJ-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.67
Rot. Bonds4

About 2-ethyl-4-(2-methylazepan-1-yl)but-2-enoic acid

2-ethyl-4-(2-methylazepan-1-yl)but-2-enoic acid (PubChem CID 77102013) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-ethyl-4-(2-methylazepan-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(2-methylazepan-1-yl)but-2-enoic acid
PubChem CID77102013
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-ethyl-4-(2-methylazepan-1-yl)but-2-enoic acid
SMILESCCC(=CCN1CCCCCC1C)C(=O)O
InChIInChI=1S/C13H23NO2/c1-3-12(13(15)16)8-10-14-9-6-4-5-7-11(14)2/h8,11H,3-7,9-10H2,1-2H3,(H,15,16)
InChIKeyZOUZGCZXJXENHJ-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-methylazepan-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(2-methylazepan-1-yl)but-2-enoic acid (CID 77102013) is 2-ethyl-4-(2-methylazepan-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(2-methylazepan-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(2-methylazepan-1-yl)but-2-enoic acid is CCC(=CCN1CCCCCC1C)C(=O)O.
What is the InChIKey of 2-ethyl-4-(2-methylazepan-1-yl)but-2-enoic acid?
The InChIKey is ZOUZGCZXJXENHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-12(13(15)16)8-10-14-9-6-4-5-7-11(14)2/h8,11H,3-7,9-10H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-4-(2-methylazepan-1-yl)but-2-enoic acid?
2-ethyl-4-(2-methylazepan-1-yl)but-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 2-ethyl-4-(2-methylazepan-1-yl)but-2-enoic acid is sourced from PubChem (CID 77102013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).