(Z)-4-(1-propan-2-ylpiperidin-2-yl)but-3-enal

C12H21NO — CID 117267636

IUPAC(Z)-4-(1-propan-2-ylpiperidin-2-yl)but-3-enal
SMILESCC(C)N1CCCCC1/C=C\CC=O
InChIInChI=1S/C12H21NO/c1-11(2)13-9-5-3-7-12(13)8-4-6-10-14/h4,8,10-12H,3,5-7,9H2,1-2H3/b8-4-
InChIKeyJNIIEOQWUTURQS-YWEYNIOJSA-N
MW195.31 g/mol
LogP2.39
Rot. Bonds4

About (Z)-4-(1-propan-2-ylpiperidin-2-yl)but-3-enal

(Z)-4-(1-propan-2-ylpiperidin-2-yl)but-3-enal (PubChem CID 117267636) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (Z)-4-(1-propan-2-ylpiperidin-2-yl)but-3-enal.

Molecular Properties

Compound Name(Z)-4-(1-propan-2-ylpiperidin-2-yl)but-3-enal
PubChem CID117267636
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(Z)-4-(1-propan-2-ylpiperidin-2-yl)but-3-enal
SMILESCC(C)N1CCCCC1/C=C\CC=O
InChIInChI=1S/C12H21NO/c1-11(2)13-9-5-3-7-12(13)8-4-6-10-14/h4,8,10-12H,3,5-7,9H2,1-2H3/b8-4-
InChIKeyJNIIEOQWUTURQS-YWEYNIOJSA-N
XLogP2.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(1-propan-2-ylpiperidin-2-yl)but-3-en-1-ol
CID 117267630
2-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine
CID 117267603
(2R)-1-propan-2-ylpyrrolidine-2-carbaldehyde
CID 130787458
(Z)-4-(1-propan-2-ylpiperidin-2-yl)but-2-enal
CID 117266087
1-but-3-en-2-ylpiperidine-2-carbaldehyde
CID 62654784
(Z)-4-cyclopentylbut-3-enal
CID 117268117
methyl (E)-3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]prop-2-enoate
CID 169177443
(Z)-5-(1-propan-2-ylpiperidin-4-yl)pent-3-enal
CID 117267482
(2S)-2-(2-methylpropyl)-1-propan-2-ylpiperidine
CID 167138611
1-(1-propan-2-ylpiperidin-2-yl)propan-2-one
CID 79537839
(Z)-5-(1-methylpiperidin-2-yl)pent-3-enal
CID 117267742
(2S)-1-[(2R)-butan-2-yl]pyrrolidine-2-carbaldehyde
CID 89079851

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1-propan-2-ylpiperidin-2-yl)but-3-enal?
The IUPAC name of (Z)-4-(1-propan-2-ylpiperidin-2-yl)but-3-enal (CID 117267636) is (Z)-4-(1-propan-2-ylpiperidin-2-yl)but-3-enal.
What is the SMILES notation for (Z)-4-(1-propan-2-ylpiperidin-2-yl)but-3-enal?
The canonical SMILES for (Z)-4-(1-propan-2-ylpiperidin-2-yl)but-3-enal is CC(C)N1CCCCC1/C=C\CC=O.
What is the InChIKey of (Z)-4-(1-propan-2-ylpiperidin-2-yl)but-3-enal?
The InChIKey is JNIIEOQWUTURQS-YWEYNIOJSA-N. The full InChI is InChI=1S/C12H21NO/c1-11(2)13-9-5-3-7-12(13)8-4-6-10-14/h4,8,10-12H,3,5-7,9H2,1-2H3/b8-4-.
What are the key properties of (Z)-4-(1-propan-2-ylpiperidin-2-yl)but-3-enal?
(Z)-4-(1-propan-2-ylpiperidin-2-yl)but-3-enal has a molecular weight of 195.31 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1-propan-2-ylpiperidin-2-yl)but-3-enal is sourced from PubChem (CID 117267636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).