1-[6-(3-methylbutoxy)-4-oxohexyl]-3-propan-2-ylpyrrolidine-2,5-dione

C18H31NO4 — CID 157219213

IUPAC1-[6-(3-methylbutoxy)-4-oxohexyl]-3-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)CCOCCC(=O)CCCN1C(=O)CC(C(C)C)C1=O
InChIInChI=1S/C18H31NO4/c1-13(2)7-10-23-11-8-15(20)6-5-9-19-17(21)12-16(14(3)4)18(19)22/h13-14,16H,5-12H2,1-4H3
InChIKeyIDDZDXYZPXSVBL-UHFFFAOYSA-N
MW325.45 g/mol
LogP2.82
Rot. Bonds11

About 1-[6-(3-methylbutoxy)-4-oxohexyl]-3-propan-2-ylpyrrolidine-2,5-dione

1-[6-(3-methylbutoxy)-4-oxohexyl]-3-propan-2-ylpyrrolidine-2,5-dione (PubChem CID 157219213) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-[6-(3-methylbutoxy)-4-oxohexyl]-3-propan-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[6-(3-methylbutoxy)-4-oxohexyl]-3-propan-2-ylpyrrolidine-2,5-dione
PubChem CID157219213
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name1-[6-(3-methylbutoxy)-4-oxohexyl]-3-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)CCOCCC(=O)CCCN1C(=O)CC(C(C)C)C1=O
InChIInChI=1S/C18H31NO4/c1-13(2)7-10-23-11-8-15(20)6-5-9-19-17(21)12-16(14(3)4)18(19)22/h13-14,16H,5-12H2,1-4H3
InChIKeyIDDZDXYZPXSVBL-UHFFFAOYSA-N
XLogP2.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-methylbutoxy)ethyl]-3-propan-2-ylpyrrolidine-2,5-dione
CID 118459071
N-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethyl]-3-[2-(3-methylbutoxy)ethoxy]propanamide
CID 153317713
1-[4-[5-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxopentoxy]-2-oxobutyl]-3-methylpyrrolidine-2,5-dione
CID 159184415
1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 130267117
1-(5-methyl-3-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 154612252
1-(7-methyl-6-oxooctyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 59713237
ethane;1-[2-[2-(2-oxopropoxy)ethoxy]ethyl]-3-propan-2-ylpyrrolidine-2,5-dione
CID 176682927
1-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 146228600
1-[2-(2-ethoxyethoxy)ethyl]-3-propan-2-ylpyrrolidine-2,5-dione
CID 170045082
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
1-[4-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)butyl]-3-propan-2-ylpyrrolidine-2,5-dione;ethane
CID 164585932

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-methylbutoxy)-4-oxohexyl]-3-propan-2-ylpyrrolidine-2,5-dione?
The IUPAC name of 1-[6-(3-methylbutoxy)-4-oxohexyl]-3-propan-2-ylpyrrolidine-2,5-dione (CID 157219213) is 1-[6-(3-methylbutoxy)-4-oxohexyl]-3-propan-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[6-(3-methylbutoxy)-4-oxohexyl]-3-propan-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[6-(3-methylbutoxy)-4-oxohexyl]-3-propan-2-ylpyrrolidine-2,5-dione is CC(C)CCOCCC(=O)CCCN1C(=O)CC(C(C)C)C1=O.
What is the InChIKey of 1-[6-(3-methylbutoxy)-4-oxohexyl]-3-propan-2-ylpyrrolidine-2,5-dione?
The InChIKey is IDDZDXYZPXSVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-13(2)7-10-23-11-8-15(20)6-5-9-19-17(21)12-16(14(3)4)18(19)22/h13-14,16H,5-12H2,1-4H3.
What are the key properties of 1-[6-(3-methylbutoxy)-4-oxohexyl]-3-propan-2-ylpyrrolidine-2,5-dione?
1-[6-(3-methylbutoxy)-4-oxohexyl]-3-propan-2-ylpyrrolidine-2,5-dione has a molecular weight of 325.45 g/mol, XLogP of 2.82, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-methylbutoxy)-4-oxohexyl]-3-propan-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 157219213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).