(3E,5E)-3-(cyclohexa-1,5-dien-1-ylmethylidene)-5-[(2E)-2-ethenylpenta-2,4-dienylidene]-1-propan-2-ylpiperidin-4-one

C22H27NO — CID 142592034

IUPAC(3E,5E)-3-(cyclohexa-1,5-dien-1-ylmethylidene)-5-[(2E)-2-ethenylpenta-2,4-dienylidene]-1-propan-2-ylpiperidin-4-one
SMILESC=C/C=C(C=C)/C=C1\CN(C(C)C)C/C(=C\C2=CCCC=C2)C1=O
InChIInChI=1S/C22H27NO/c1-5-10-18(6-2)13-20-15-23(17(3)4)16-21(22(20)24)14-19-11-8-7-9-12-19/h5-6,8,10-14,17H,1-2,7,9,15-16H2,3-4H3/b18-10+,20-13+,21-14+
InChIKeyNJJKXEWSJPODIS-ZXJYVQJRSA-N
MW321.46 g/mol
LogP4.71
Rot. Bonds5

About (3E,5E)-3-(cyclohexa-1,5-dien-1-ylmethylidene)-5-[(2E)-2-ethenylpenta-2,4-dienylidene]-1-propan-2-ylpiperidin-4-one

(3E,5E)-3-(cyclohexa-1,5-dien-1-ylmethylidene)-5-[(2E)-2-ethenylpenta-2,4-dienylidene]-1-propan-2-ylpiperidin-4-one (PubChem CID 142592034) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is (3E,5E)-3-(cyclohexa-1,5-dien-1-ylmethylidene)-5-[(2E)-2-ethenylpenta-2,4-dienylidene]-1-propan-2-ylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3-(cyclohexa-1,5-dien-1-ylmethylidene)-5-[(2E)-2-ethenylpenta-2,4-dienylidene]-1-propan-2-ylpiperidin-4-one
PubChem CID142592034
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name(3E,5E)-3-(cyclohexa-1,5-dien-1-ylmethylidene)-5-[(2E)-2-ethenylpenta-2,4-dienylidene]-1-propan-2-ylpiperidin-4-one
SMILESC=C/C=C(C=C)/C=C1\CN(C(C)C)C/C(=C\C2=CCCC=C2)C1=O
InChIInChI=1S/C22H27NO/c1-5-10-18(6-2)13-20-15-23(17(3)4)16-21(22(20)24)14-19-11-8-7-9-12-19/h5-6,8,10-14,17H,1-2,7,9,15-16H2,3-4H3/b18-10+,20-13+,21-14+
InChIKeyNJJKXEWSJPODIS-ZXJYVQJRSA-N
XLogP4.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,5E)-3-(cyclohexa-1,5-dien-1-ylmethylidene)-5-[(2E)-2-ethenylpenta-2,4-dienylidene]-1-propan-2-ylpiperidin-4-one with MolForge

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Related Compounds

(E)-1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-methylpent-1-en-3-one
CID 44350038
(E)-2-methyl-1-(1-methylpiperidin-2-yl)pent-1-en-3-one
CID 44350050
1-[4-(4-Fluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]ethanone
CID 156403759
1-(Cyclohexa-1,5-dien-1-ylmethyl)-3-fluoropiperidin-4-one
CID 157048049
(Z)-1-(2-piperidin-1-ylcyclohexen-1-yl)hex-1-en-3-one
CID 134868277
(Z)-1-(2-piperidin-1-ylcyclohexen-1-yl)pent-1-en-3-one
CID 134891945
1-(4-methyl-7,8,9,9a-tetrahydro-6H-quinolizin-3-yl)ethanone
CID 135038619
5-Methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one
CID 3024590
2-Fluoro-3-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]cyclohexa-2,4-dien-1-one
CID 20262491
6-Fluoro-3-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]cyclohexa-2,4-dien-1-one
CID 20262546
5-Methyl-1-(1-piperidinyl)-4-hexen-3-one hydrochloride
CID 2330721
(E)-6-piperidin-1-ylhex-4-en-3-one
CID 14765513

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-(cyclohexa-1,5-dien-1-ylmethylidene)-5-[(2E)-2-ethenylpenta-2,4-dienylidene]-1-propan-2-ylpiperidin-4-one?
The IUPAC name of (3E,5E)-3-(cyclohexa-1,5-dien-1-ylmethylidene)-5-[(2E)-2-ethenylpenta-2,4-dienylidene]-1-propan-2-ylpiperidin-4-one (CID 142592034) is (3E,5E)-3-(cyclohexa-1,5-dien-1-ylmethylidene)-5-[(2E)-2-ethenylpenta-2,4-dienylidene]-1-propan-2-ylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3-(cyclohexa-1,5-dien-1-ylmethylidene)-5-[(2E)-2-ethenylpenta-2,4-dienylidene]-1-propan-2-ylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3-(cyclohexa-1,5-dien-1-ylmethylidene)-5-[(2E)-2-ethenylpenta-2,4-dienylidene]-1-propan-2-ylpiperidin-4-one is C=C/C=C(C=C)/C=C1\CN(C(C)C)C/C(=C\C2=CCCC=C2)C1=O.
What is the InChIKey of (3E,5E)-3-(cyclohexa-1,5-dien-1-ylmethylidene)-5-[(2E)-2-ethenylpenta-2,4-dienylidene]-1-propan-2-ylpiperidin-4-one?
The InChIKey is NJJKXEWSJPODIS-ZXJYVQJRSA-N. The full InChI is InChI=1S/C22H27NO/c1-5-10-18(6-2)13-20-15-23(17(3)4)16-21(22(20)24)14-19-11-8-7-9-12-19/h5-6,8,10-14,17H,1-2,7,9,15-16H2,3-4H3/b18-10+,20-13+,21-14+.
What are the key properties of (3E,5E)-3-(cyclohexa-1,5-dien-1-ylmethylidene)-5-[(2E)-2-ethenylpenta-2,4-dienylidene]-1-propan-2-ylpiperidin-4-one?
(3E,5E)-3-(cyclohexa-1,5-dien-1-ylmethylidene)-5-[(2E)-2-ethenylpenta-2,4-dienylidene]-1-propan-2-ylpiperidin-4-one has a molecular weight of 321.46 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-(cyclohexa-1,5-dien-1-ylmethylidene)-5-[(2E)-2-ethenylpenta-2,4-dienylidene]-1-propan-2-ylpiperidin-4-one is sourced from PubChem (CID 142592034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).