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

C12H21NO — CID 117266087

IUPAC(Z)-4-(1-propan-2-ylpiperidin-2-yl)but-2-enal
SMILESCC(C)N1CCCCC1C/C=C\C=O
InChIInChI=1S/C12H21NO/c1-11(2)13-9-5-3-7-12(13)8-4-6-10-14/h4,6,10-12H,3,5,7-9H2,1-2H3/b6-4-
InChIKeySSRLGAHBKPAJRE-XQRVVYSFSA-N
MW195.31 g/mol
LogP2.39
Rot. Bonds4

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

(Z)-4-(1-propan-2-ylpiperidin-2-yl)but-2-enal (PubChem CID 117266087) 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-2-enal.

Molecular Properties

Compound Name(Z)-4-(1-propan-2-ylpiperidin-2-yl)but-2-enal
PubChem CID117266087
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(Z)-4-(1-propan-2-ylpiperidin-2-yl)but-2-enal
SMILESCC(C)N1CCCCC1C/C=C\C=O
InChIInChI=1S/C12H21NO/c1-11(2)13-9-5-3-7-12(13)8-4-6-10-14/h4,6,10-12H,3,5,7-9H2,1-2H3/b6-4-
InChIKeySSRLGAHBKPAJRE-XQRVVYSFSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-5-(1-propan-2-ylpiperidin-2-yl)pent-3-enoate
CID 117267758
(2S)-2-(2-methylpropyl)-1-propan-2-ylpiperidine
CID 167138611
(E)-5-[(2S)-1-propan-2-ylpyrrolidin-2-yl]pent-3-en-2-one
CID 170366422
1-(1-propan-2-ylpiperidin-2-yl)propan-2-one
CID 79537839
1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]propan-2-one
CID 164547301
1-cyclopropyl-N-[(1-propan-2-ylpiperidin-2-yl)methyl]ethanamine
CID 115895087
(1-propan-2-ylpyrrolidin-2-yl)methanamine
CID 2762717
(Z)-4-(1-propan-2-ylpiperidin-2-yl)but-3-enal
CID 117267636
1-(3-acetylpiperidin-1-yl)-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone
CID 170366373
[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanamine;hydrochloride
CID 156593878
(2R)-1-propan-2-ylpyrrolidine-2-carbaldehyde
CID 130787458
N-propan-2-yl-N-[(1-propan-2-ylpiperidin-2-yl)methyl]acetamide
CID 163258628

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1-propan-2-ylpiperidin-2-yl)but-2-enal?
The IUPAC name of (Z)-4-(1-propan-2-ylpiperidin-2-yl)but-2-enal (CID 117266087) is (Z)-4-(1-propan-2-ylpiperidin-2-yl)but-2-enal.
What is the SMILES notation for (Z)-4-(1-propan-2-ylpiperidin-2-yl)but-2-enal?
The canonical SMILES for (Z)-4-(1-propan-2-ylpiperidin-2-yl)but-2-enal is CC(C)N1CCCCC1C/C=C\C=O.
What is the InChIKey of (Z)-4-(1-propan-2-ylpiperidin-2-yl)but-2-enal?
The InChIKey is SSRLGAHBKPAJRE-XQRVVYSFSA-N. The full InChI is InChI=1S/C12H21NO/c1-11(2)13-9-5-3-7-12(13)8-4-6-10-14/h4,6,10-12H,3,5,7-9H2,1-2H3/b6-4-.
What are the key properties of (Z)-4-(1-propan-2-ylpiperidin-2-yl)but-2-enal?
(Z)-4-(1-propan-2-ylpiperidin-2-yl)but-2-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-2-enal is sourced from PubChem (CID 117266087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).