4-(2,6-dimethylpiperidin-1-yl)-2-ethylbut-2-enoic acid

C13H23NO2 — CID 77100863

IUPAC4-(2,6-dimethylpiperidin-1-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1C(C)CCCC1C)C(=O)O
InChIInChI=1S/C13H23NO2/c1-4-12(13(15)16)8-9-14-10(2)6-5-7-11(14)3/h8,10-11H,4-7,9H2,1-3H3,(H,15,16)
InChIKeyMSMULVUYPVOKSL-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.67
Rot. Bonds4

About 4-(2,6-dimethylpiperidin-1-yl)-2-ethylbut-2-enoic acid

4-(2,6-dimethylpiperidin-1-yl)-2-ethylbut-2-enoic acid (PubChem CID 77100863) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 4-(2,6-dimethylpiperidin-1-yl)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2,6-dimethylpiperidin-1-yl)-2-ethylbut-2-enoic acid
PubChem CID77100863
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name4-(2,6-dimethylpiperidin-1-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1C(C)CCCC1C)C(=O)O
InChIInChI=1S/C13H23NO2/c1-4-12(13(15)16)8-9-14-10(2)6-5-7-11(14)3/h8,10-11H,4-7,9H2,1-3H3,(H,15,16)
InChIKeyMSMULVUYPVOKSL-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 4-(2,6-dimethylpiperidin-1-yl)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(2,6-dimethylpiperidin-1-yl)-2-ethylbut-2-enoic acid (CID 77100863) is 4-(2,6-dimethylpiperidin-1-yl)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(2,6-dimethylpiperidin-1-yl)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(2,6-dimethylpiperidin-1-yl)-2-ethylbut-2-enoic acid is CCC(=CCN1C(C)CCCC1C)C(=O)O.
What is the InChIKey of 4-(2,6-dimethylpiperidin-1-yl)-2-ethylbut-2-enoic acid?
The InChIKey is MSMULVUYPVOKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-12(13(15)16)8-9-14-10(2)6-5-7-11(14)3/h8,10-11H,4-7,9H2,1-3H3,(H,15,16).
What are the key properties of 4-(2,6-dimethylpiperidin-1-yl)-2-ethylbut-2-enoic acid?
4-(2,6-dimethylpiperidin-1-yl)-2-ethylbut-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 4-(2,6-dimethylpiperidin-1-yl)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77100863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).