3-[(4E)-1-methyl-4-(2-oxopropylidene)piperidin-2-yl]propanal

C12H19NO2 — CID 143987207

IUPAC3-[(4E)-1-methyl-4-(2-oxopropylidene)piperidin-2-yl]propanal
SMILESCC(=O)/C=C1\CCN(C)C(CCC=O)C1
InChIInChI=1S/C12H19NO2/c1-10(15)8-11-5-6-13(2)12(9-11)4-3-7-14/h7-8,12H,3-6,9H2,1-2H3/b11-8+
InChIKeyHNKTUSRLBWTDAL-DHZHZOJOSA-N
MW209.29 g/mol
LogP1.58
Rot. Bonds4

About 3-[(4E)-1-methyl-4-(2-oxopropylidene)piperidin-2-yl]propanal

3-[(4E)-1-methyl-4-(2-oxopropylidene)piperidin-2-yl]propanal (PubChem CID 143987207) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-[(4E)-1-methyl-4-(2-oxopropylidene)piperidin-2-yl]propanal.

Molecular Properties

Compound Name3-[(4E)-1-methyl-4-(2-oxopropylidene)piperidin-2-yl]propanal
PubChem CID143987207
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-[(4E)-1-methyl-4-(2-oxopropylidene)piperidin-2-yl]propanal
SMILESCC(=O)/C=C1\CCN(C)C(CCC=O)C1
InChIInChI=1S/C12H19NO2/c1-10(15)8-11-5-6-13(2)12(9-11)4-3-7-14/h7-8,12H,3-6,9H2,1-2H3/b11-8+
InChIKeyHNKTUSRLBWTDAL-DHZHZOJOSA-N
XLogP1.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4E)-1-methyl-4-(2-oxopropylidene)piperidin-2-yl]propanal?
The IUPAC name of 3-[(4E)-1-methyl-4-(2-oxopropylidene)piperidin-2-yl]propanal (CID 143987207) is 3-[(4E)-1-methyl-4-(2-oxopropylidene)piperidin-2-yl]propanal.
What is the SMILES notation for 3-[(4E)-1-methyl-4-(2-oxopropylidene)piperidin-2-yl]propanal?
The canonical SMILES for 3-[(4E)-1-methyl-4-(2-oxopropylidene)piperidin-2-yl]propanal is CC(=O)/C=C1\CCN(C)C(CCC=O)C1.
What is the InChIKey of 3-[(4E)-1-methyl-4-(2-oxopropylidene)piperidin-2-yl]propanal?
The InChIKey is HNKTUSRLBWTDAL-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H19NO2/c1-10(15)8-11-5-6-13(2)12(9-11)4-3-7-14/h7-8,12H,3-6,9H2,1-2H3/b11-8+.
What are the key properties of 3-[(4E)-1-methyl-4-(2-oxopropylidene)piperidin-2-yl]propanal?
3-[(4E)-1-methyl-4-(2-oxopropylidene)piperidin-2-yl]propanal has a molecular weight of 209.29 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E)-1-methyl-4-(2-oxopropylidene)piperidin-2-yl]propanal is sourced from PubChem (CID 143987207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).