(9Z)-9-[5-[(3Z)-hexa-1,3-dienyl]-6-methylidene-2-oxopiperidin-3-ylidene]-6-methyl-5-methylidenenon-6-enal

C23H31NO2 — CID 155393200

IUPAC(9Z)-9-[5-[(3Z)-hexa-1,3-dienyl]-6-methylidene-2-oxopiperidin-3-ylidene]-6-methyl-5-methylidenenon-6-enal
SMILESC=C(CCCC=O)C(C)=CC/C=C1/CC(C=C/C=C\CC)C(=C)NC1=O
InChIInChI=1S/C23H31NO2/c1-5-6-7-8-14-21-17-22(23(26)24-20(21)4)15-11-13-19(3)18(2)12-9-10-16-25/h6-8,13-16,21H,2,4-5,9-12,17H2,1,3H3,(H,24,26)/b7-6-,14-8?,19-13?,22-15-
InChIKeyQTAHGNIQPKEMFX-JEMQZEJGSA-N
MW353.51 g/mol
LogP5.35
Rot. Bonds10

About (9Z)-9-[5-[(3Z)-hexa-1,3-dienyl]-6-methylidene-2-oxopiperidin-3-ylidene]-6-methyl-5-methylidenenon-6-enal

(9Z)-9-[5-[(3Z)-hexa-1,3-dienyl]-6-methylidene-2-oxopiperidin-3-ylidene]-6-methyl-5-methylidenenon-6-enal (PubChem CID 155393200) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (9Z)-9-[5-[(3Z)-hexa-1,3-dienyl]-6-methylidene-2-oxopiperidin-3-ylidene]-6-methyl-5-methylidenenon-6-enal.

Molecular Properties

Compound Name(9Z)-9-[5-[(3Z)-hexa-1,3-dienyl]-6-methylidene-2-oxopiperidin-3-ylidene]-6-methyl-5-methylidenenon-6-enal
PubChem CID155393200
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name(9Z)-9-[5-[(3Z)-hexa-1,3-dienyl]-6-methylidene-2-oxopiperidin-3-ylidene]-6-methyl-5-methylidenenon-6-enal
SMILESC=C(CCCC=O)C(C)=CC/C=C1/CC(C=C/C=C\CC)C(=C)NC1=O
InChIInChI=1S/C23H31NO2/c1-5-6-7-8-14-21-17-22(23(26)24-20(21)4)15-11-13-19(3)18(2)12-9-10-16-25/h6-8,13-16,21H,2,4-5,9-12,17H2,1,3H3,(H,24,26)/b7-6-,14-8?,19-13?,22-15-
InChIKeyQTAHGNIQPKEMFX-JEMQZEJGSA-N
XLogP5.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9Z)-9-[5-[(3Z)-hexa-1,3-dienyl]-6-methylidene-2-oxopiperidin-3-ylidene]-6-methyl-5-methylidenenon-6-enal?
The IUPAC name of (9Z)-9-[5-[(3Z)-hexa-1,3-dienyl]-6-methylidene-2-oxopiperidin-3-ylidene]-6-methyl-5-methylidenenon-6-enal (CID 155393200) is (9Z)-9-[5-[(3Z)-hexa-1,3-dienyl]-6-methylidene-2-oxopiperidin-3-ylidene]-6-methyl-5-methylidenenon-6-enal.
What is the SMILES notation for (9Z)-9-[5-[(3Z)-hexa-1,3-dienyl]-6-methylidene-2-oxopiperidin-3-ylidene]-6-methyl-5-methylidenenon-6-enal?
The canonical SMILES for (9Z)-9-[5-[(3Z)-hexa-1,3-dienyl]-6-methylidene-2-oxopiperidin-3-ylidene]-6-methyl-5-methylidenenon-6-enal is C=C(CCCC=O)C(C)=CC/C=C1/CC(C=C/C=C\CC)C(=C)NC1=O.
What is the InChIKey of (9Z)-9-[5-[(3Z)-hexa-1,3-dienyl]-6-methylidene-2-oxopiperidin-3-ylidene]-6-methyl-5-methylidenenon-6-enal?
The InChIKey is QTAHGNIQPKEMFX-JEMQZEJGSA-N. The full InChI is InChI=1S/C23H31NO2/c1-5-6-7-8-14-21-17-22(23(26)24-20(21)4)15-11-13-19(3)18(2)12-9-10-16-25/h6-8,13-16,21H,2,4-5,9-12,17H2,1,3H3,(H,24,26)/b7-6-,14-8?,19-13?,22-15-.
What are the key properties of (9Z)-9-[5-[(3Z)-hexa-1,3-dienyl]-6-methylidene-2-oxopiperidin-3-ylidene]-6-methyl-5-methylidenenon-6-enal?
(9Z)-9-[5-[(3Z)-hexa-1,3-dienyl]-6-methylidene-2-oxopiperidin-3-ylidene]-6-methyl-5-methylidenenon-6-enal has a molecular weight of 353.51 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-9-[5-[(3Z)-hexa-1,3-dienyl]-6-methylidene-2-oxopiperidin-3-ylidene]-6-methyl-5-methylidenenon-6-enal is sourced from PubChem (CID 155393200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).