(2E)-2-(3-methylpiperidin-4-ylidene)acetic acid

C8H13NO2 — CID 69075697

IUPAC(2E)-2-(3-methylpiperidin-4-ylidene)acetic acid
SMILESCC1CNCC/C1=C\C(=O)O
InChIInChI=1S/C8H13NO2/c1-6-5-9-3-2-7(6)4-8(10)11/h4,6,9H,2-3,5H2,1H3,(H,10,11)/b7-4+
InChIKeyKEDJAQPVANWZAG-QPJJXVBHSA-N
MW155.20 g/mol
LogP0.63
Rot. Bonds1

About (2E)-2-(3-methylpiperidin-4-ylidene)acetic acid

(2E)-2-(3-methylpiperidin-4-ylidene)acetic acid (PubChem CID 69075697) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (2E)-2-(3-methylpiperidin-4-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(3-methylpiperidin-4-ylidene)acetic acid
PubChem CID69075697
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(2E)-2-(3-methylpiperidin-4-ylidene)acetic acid
SMILESCC1CNCC/C1=C\C(=O)O
InChIInChI=1S/C8H13NO2/c1-6-5-9-3-2-7(6)4-8(10)11/h4,6,9H,2-3,5H2,1H3,(H,10,11)/b7-4+
InChIKeyKEDJAQPVANWZAG-QPJJXVBHSA-N
XLogP0.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.63
H-Bond Donors ≤ 52
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 (2E)-2-(3-methylpiperidin-4-ylidene)acetic acid?
The IUPAC name of (2E)-2-(3-methylpiperidin-4-ylidene)acetic acid (CID 69075697) is (2E)-2-(3-methylpiperidin-4-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(3-methylpiperidin-4-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(3-methylpiperidin-4-ylidene)acetic acid is CC1CNCC/C1=C\C(=O)O.
What is the InChIKey of (2E)-2-(3-methylpiperidin-4-ylidene)acetic acid?
The InChIKey is KEDJAQPVANWZAG-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H13NO2/c1-6-5-9-3-2-7(6)4-8(10)11/h4,6,9H,2-3,5H2,1H3,(H,10,11)/b7-4+.
What are the key properties of (2E)-2-(3-methylpiperidin-4-ylidene)acetic acid?
(2E)-2-(3-methylpiperidin-4-ylidene)acetic acid has a molecular weight of 155.20 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-methylpiperidin-4-ylidene)acetic acid is sourced from PubChem (CID 69075697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).