4-(4-ethyl-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid

C13H23NO2 — CID 77006120

IUPAC4-(4-ethyl-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid
SMILESCCC1(C)CCN(CC(C)=CC(=O)O)CC1
InChIInChI=1S/C13H23NO2/c1-4-13(3)5-7-14(8-6-13)10-11(2)9-12(15)16/h9H,4-8,10H2,1-3H3,(H,15,16)
InChIKeyJOHLCVCSQSNYIQ-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.53
Rot. Bonds4

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

4-(4-ethyl-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid (PubChem CID 77006120) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 4-(4-ethyl-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4-ethyl-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid
PubChem CID77006120
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name4-(4-ethyl-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid
SMILESCCC1(C)CCN(CC(C)=CC(=O)O)CC1
InChIInChI=1S/C13H23NO2/c1-4-13(3)5-7-14(8-6-13)10-11(2)9-12(15)16/h9H,4-8,10H2,1-3H3,(H,15,16)
InChIKeyJOHLCVCSQSNYIQ-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
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 4-(4-ethyl-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(4-ethyl-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid (CID 77006120) is 4-(4-ethyl-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(4-ethyl-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(4-ethyl-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid is CCC1(C)CCN(CC(C)=CC(=O)O)CC1.
What is the InChIKey of 4-(4-ethyl-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is JOHLCVCSQSNYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-13(3)5-7-14(8-6-13)10-11(2)9-12(15)16/h9H,4-8,10H2,1-3H3,(H,15,16).
What are the key properties of 4-(4-ethyl-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid?
4-(4-ethyl-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 225.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 77006120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).