(4E)-6-(2,6-dioxopiperidin-3-yl)-5-fluoro-7-methyl-3-propan-2-ylideneocta-4,6-dienal

C17H22FNO3 — CID 172617027

IUPAC(4E)-6-(2,6-dioxopiperidin-3-yl)-5-fluoro-7-methyl-3-propan-2-ylideneocta-4,6-dienal
SMILESCC(C)=C(/C=C(/F)C(=C(C)C)C1CCC(=O)NC1=O)CC=O
InChIInChI=1S/C17H22FNO3/c1-10(2)12(7-8-20)9-14(18)16(11(3)4)13-5-6-15(21)19-17(13)22/h8-9,13H,5-7H2,1-4H3,(H,19,21,22)/b14-9+
InChIKeyHBCMETZOQQDSHH-NTEUORMPSA-N
MW307.37 g/mol
LogP3.15
Rot. Bonds5

About (4E)-6-(2,6-dioxopiperidin-3-yl)-5-fluoro-7-methyl-3-propan-2-ylideneocta-4,6-dienal

(4E)-6-(2,6-dioxopiperidin-3-yl)-5-fluoro-7-methyl-3-propan-2-ylideneocta-4,6-dienal (PubChem CID 172617027) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is (4E)-6-(2,6-dioxopiperidin-3-yl)-5-fluoro-7-methyl-3-propan-2-ylideneocta-4,6-dienal.

Molecular Properties

Compound Name(4E)-6-(2,6-dioxopiperidin-3-yl)-5-fluoro-7-methyl-3-propan-2-ylideneocta-4,6-dienal
PubChem CID172617027
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Name(4E)-6-(2,6-dioxopiperidin-3-yl)-5-fluoro-7-methyl-3-propan-2-ylideneocta-4,6-dienal
SMILESCC(C)=C(/C=C(/F)C(=C(C)C)C1CCC(=O)NC1=O)CC=O
InChIInChI=1S/C17H22FNO3/c1-10(2)12(7-8-20)9-14(18)16(11(3)4)13-5-6-15(21)19-17(13)22/h8-9,13H,5-7H2,1-4H3,(H,19,21,22)/b14-9+
InChIKeyHBCMETZOQQDSHH-NTEUORMPSA-N
XLogP3.15
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-6-(2,6-dioxopiperidin-3-yl)-5-fluoro-7-methyl-3-propan-2-ylideneocta-4,6-dienal?
The IUPAC name of (4E)-6-(2,6-dioxopiperidin-3-yl)-5-fluoro-7-methyl-3-propan-2-ylideneocta-4,6-dienal (CID 172617027) is (4E)-6-(2,6-dioxopiperidin-3-yl)-5-fluoro-7-methyl-3-propan-2-ylideneocta-4,6-dienal.
What is the SMILES notation for (4E)-6-(2,6-dioxopiperidin-3-yl)-5-fluoro-7-methyl-3-propan-2-ylideneocta-4,6-dienal?
The canonical SMILES for (4E)-6-(2,6-dioxopiperidin-3-yl)-5-fluoro-7-methyl-3-propan-2-ylideneocta-4,6-dienal is CC(C)=C(/C=C(/F)C(=C(C)C)C1CCC(=O)NC1=O)CC=O.
What is the InChIKey of (4E)-6-(2,6-dioxopiperidin-3-yl)-5-fluoro-7-methyl-3-propan-2-ylideneocta-4,6-dienal?
The InChIKey is HBCMETZOQQDSHH-NTEUORMPSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-10(2)12(7-8-20)9-14(18)16(11(3)4)13-5-6-15(21)19-17(13)22/h8-9,13H,5-7H2,1-4H3,(H,19,21,22)/b14-9+.
What are the key properties of (4E)-6-(2,6-dioxopiperidin-3-yl)-5-fluoro-7-methyl-3-propan-2-ylideneocta-4,6-dienal?
(4E)-6-(2,6-dioxopiperidin-3-yl)-5-fluoro-7-methyl-3-propan-2-ylideneocta-4,6-dienal has a molecular weight of 307.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-6-(2,6-dioxopiperidin-3-yl)-5-fluoro-7-methyl-3-propan-2-ylideneocta-4,6-dienal is sourced from PubChem (CID 172617027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).