6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-propan-2-ylhexanal

C16H27NO3 — CID 140661114

IUPAC6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-propan-2-ylhexanal
SMILESCC(C)C(C=O)CCCCN1C(=O)CC(C(C)C)C1=O
InChIInChI=1S/C16H27NO3/c1-11(2)13(10-18)7-5-6-8-17-15(19)9-14(12(3)4)16(17)20/h10-14H,5-9H2,1-4H3
InChIKeyJINROTUTDZYMKS-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.66
Rot. Bonds8

About 6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-propan-2-ylhexanal

6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-propan-2-ylhexanal (PubChem CID 140661114) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-propan-2-ylhexanal.

Molecular Properties

Compound Name6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-propan-2-ylhexanal
PubChem CID140661114
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-propan-2-ylhexanal
SMILESCC(C)C(C=O)CCCCN1C(=O)CC(C(C)C)C1=O
InChIInChI=1S/C16H27NO3/c1-11(2)13(10-18)7-5-6-8-17-15(19)9-14(12(3)4)16(17)20/h10-14H,5-9H2,1-4H3
InChIKeyJINROTUTDZYMKS-UHFFFAOYSA-N
XLogP2.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(6R)-7-methyl-6-(trifluoromethyl)octyl]-3-propan-2-ylpyrrolidine-2,5-dione
CID 130232703
1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 130267117
1-[4-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)butyl]-3-propan-2-ylpyrrolidine-2,5-dione;ethane
CID 164585932
1-(7-methyl-6-oxooctyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 59713237
1-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 146228600
N-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethyl]-7-methyloctanamide
CID 146319764
1-[5-[(3S)-3-methylpyrrolidin-1-yl]-5-oxopentyl]-3-propan-2-ylpyrrolidine-2,5-dione
CID 134403407
2-ethyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanal
CID 130295873
1-[6-(3-methylbutoxy)-4-oxohexyl]-3-propan-2-ylpyrrolidine-2,5-dione
CID 157219213
1-[2-(3-methylbutoxy)ethyl]-3-propan-2-ylpyrrolidine-2,5-dione
CID 118459071
1-(5-methyl-3-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 154612252
1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione
CID 154948740

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-propan-2-ylhexanal?
The IUPAC name of 6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-propan-2-ylhexanal (CID 140661114) is 6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-propan-2-ylhexanal.
What is the SMILES notation for 6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-propan-2-ylhexanal?
The canonical SMILES for 6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-propan-2-ylhexanal is CC(C)C(C=O)CCCCN1C(=O)CC(C(C)C)C1=O.
What is the InChIKey of 6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-propan-2-ylhexanal?
The InChIKey is JINROTUTDZYMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-11(2)13(10-18)7-5-6-8-17-15(19)9-14(12(3)4)16(17)20/h10-14H,5-9H2,1-4H3.
What are the key properties of 6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-propan-2-ylhexanal?
6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-propan-2-ylhexanal has a molecular weight of 281.40 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-propan-2-ylhexanal is sourced from PubChem (CID 140661114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).