ethane;3-fluoro-3-methylpiperidine-2,6-dione;2-methyl-6-pentanoylbenzaldehyde

C21H30FNO4 — CID 171498021

IUPACethane;3-fluoro-3-methylpiperidine-2,6-dione;2-methyl-6-pentanoylbenzaldehyde
SMILESCC.CC1(F)CCC(=O)NC1=O.CCCCC(=O)c1cccc(C)c1C=O
InChIInChI=1S/C13H16O2.C6H8FNO2.C2H6/c1-3-4-8-13(15)11-7-5-6-10(2)12(11)9-14;1-6(7)3-2-4(9)8-5(6)10;1-2/h5-7,9H,3-4,8H2,1-2H3;2-3H2,1H3,(H,8,9,10);1-2H3
InChIKeyRLVKGWBQNVERFR-UHFFFAOYSA-N
MW379.47 g/mol
LogP4.36
Rot. Bonds5

About ethane;3-fluoro-3-methylpiperidine-2,6-dione;2-methyl-6-pentanoylbenzaldehyde

ethane;3-fluoro-3-methylpiperidine-2,6-dione;2-methyl-6-pentanoylbenzaldehyde (PubChem CID 171498021) has the molecular formula C21H30FNO4 and a molecular weight of 379.47 g/mol. Its IUPAC name is ethane;3-fluoro-3-methylpiperidine-2,6-dione;2-methyl-6-pentanoylbenzaldehyde.

Molecular Properties

Compound Nameethane;3-fluoro-3-methylpiperidine-2,6-dione;2-methyl-6-pentanoylbenzaldehyde
PubChem CID171498021
Molecular FormulaC21H30FNO4
Molecular Weight379.47 g/mol
Exact Mass379.22
IUPAC Nameethane;3-fluoro-3-methylpiperidine-2,6-dione;2-methyl-6-pentanoylbenzaldehyde
SMILESCC.CC1(F)CCC(=O)NC1=O.CCCCC(=O)c1cccc(C)c1C=O
InChIInChI=1S/C13H16O2.C6H8FNO2.C2H6/c1-3-4-8-13(15)11-7-5-6-10(2)12(11)9-14;1-6(7)3-2-4(9)8-5(6)10;1-2/h5-7,9H,3-4,8H2,1-2H3;2-3H2,1H3,(H,8,9,10);1-2H3
InChIKeyRLVKGWBQNVERFR-UHFFFAOYSA-N
XLogP4.36
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-fluoro-3-methylpiperidine-2,6-dione;2-methyl-6-pentanoylbenzaldehyde?
The IUPAC name of ethane;3-fluoro-3-methylpiperidine-2,6-dione;2-methyl-6-pentanoylbenzaldehyde (CID 171498021) is ethane;3-fluoro-3-methylpiperidine-2,6-dione;2-methyl-6-pentanoylbenzaldehyde.
What is the SMILES notation for ethane;3-fluoro-3-methylpiperidine-2,6-dione;2-methyl-6-pentanoylbenzaldehyde?
The canonical SMILES for ethane;3-fluoro-3-methylpiperidine-2,6-dione;2-methyl-6-pentanoylbenzaldehyde is CC.CC1(F)CCC(=O)NC1=O.CCCCC(=O)c1cccc(C)c1C=O.
What is the InChIKey of ethane;3-fluoro-3-methylpiperidine-2,6-dione;2-methyl-6-pentanoylbenzaldehyde?
The InChIKey is RLVKGWBQNVERFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2.C6H8FNO2.C2H6/c1-3-4-8-13(15)11-7-5-6-10(2)12(11)9-14;1-6(7)3-2-4(9)8-5(6)10;1-2/h5-7,9H,3-4,8H2,1-2H3;2-3H2,1H3,(H,8,9,10);1-2H3.
What are the key properties of ethane;3-fluoro-3-methylpiperidine-2,6-dione;2-methyl-6-pentanoylbenzaldehyde?
ethane;3-fluoro-3-methylpiperidine-2,6-dione;2-methyl-6-pentanoylbenzaldehyde has a molecular weight of 379.47 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-fluoro-3-methylpiperidine-2,6-dione;2-methyl-6-pentanoylbenzaldehyde is sourced from PubChem (CID 171498021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).