(2E)-2-ethenyl-1-piperidin-4-ylpenta-2,4-dien-1-one

C12H17NO — CID 142009733

IUPAC(2E)-2-ethenyl-1-piperidin-4-ylpenta-2,4-dien-1-one
SMILESC=C/C=C(\C=C)C(=O)C1CCNCC1
InChIInChI=1S/C12H17NO/c1-3-5-10(4-2)12(14)11-6-8-13-9-7-11/h3-5,11,13H,1-2,6-9H2/b10-5+
InChIKeyMWOHILMXMMKHHS-BJMVGYQFSA-N
MW191.27 g/mol
LogP1.85
Rot. Bonds4

About (2E)-2-ethenyl-1-piperidin-4-ylpenta-2,4-dien-1-one

(2E)-2-ethenyl-1-piperidin-4-ylpenta-2,4-dien-1-one (PubChem CID 142009733) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (2E)-2-ethenyl-1-piperidin-4-ylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-2-ethenyl-1-piperidin-4-ylpenta-2,4-dien-1-one
PubChem CID142009733
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(2E)-2-ethenyl-1-piperidin-4-ylpenta-2,4-dien-1-one
SMILESC=C/C=C(\C=C)C(=O)C1CCNCC1
InChIInChI=1S/C12H17NO/c1-3-5-10(4-2)12(14)11-6-8-13-9-7-11/h3-5,11,13H,1-2,6-9H2/b10-5+
InChIKeyMWOHILMXMMKHHS-BJMVGYQFSA-N
XLogP1.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4,4-Difluorocyclohexa-1,5-dien-1-yl)-piperidin-4-ylmethanone
CID 141328386
(4-Fluorocyclohepta-1,3,5-trien-1-yl)-piperidin-4-ylmethanone
CID 141942544
(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methyl-1-piperidin-4-ylhexa-2,4-dien-1-one
CID 142137775
[5-Fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone
CID 142247449
(3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one
CID 143923274
1-(4-Fluorocyclohexa-1,5-dien-1-yl)-4-(methylamino)butan-1-one
CID 156874513
2-(2,3-Difluorocyclohepta-1,3,6-trien-1-yl)-1-piperidin-4-ylethanone
CID 142816297
(2E,4E)-2-ethenyl-5-fluoro-1-[4-(4-fluorocyclohexa-1,5-dien-1-yl)piperidin-4-yl]penta-2,4-dien-1-one
CID 143792344
5-(Ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320221
4,4-Dimethyl-5-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one
CID 18320229
(E)-1-piperidin-4-ylpent-3-en-1-one
CID 20735217
6-[2-(Ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one
CID 54181636

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethenyl-1-piperidin-4-ylpenta-2,4-dien-1-one?
The IUPAC name of (2E)-2-ethenyl-1-piperidin-4-ylpenta-2,4-dien-1-one (CID 142009733) is (2E)-2-ethenyl-1-piperidin-4-ylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E)-2-ethenyl-1-piperidin-4-ylpenta-2,4-dien-1-one?
The canonical SMILES for (2E)-2-ethenyl-1-piperidin-4-ylpenta-2,4-dien-1-one is C=C/C=C(\C=C)C(=O)C1CCNCC1.
What is the InChIKey of (2E)-2-ethenyl-1-piperidin-4-ylpenta-2,4-dien-1-one?
The InChIKey is MWOHILMXMMKHHS-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-5-10(4-2)12(14)11-6-8-13-9-7-11/h3-5,11,13H,1-2,6-9H2/b10-5+.
What are the key properties of (2E)-2-ethenyl-1-piperidin-4-ylpenta-2,4-dien-1-one?
(2E)-2-ethenyl-1-piperidin-4-ylpenta-2,4-dien-1-one has a molecular weight of 191.27 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethenyl-1-piperidin-4-ylpenta-2,4-dien-1-one is sourced from PubChem (CID 142009733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).