1-(1-hydroxy-2-methylbutan-2-yl)azepane-2,7-dione

C11H19NO3 — CID 64558404

IUPAC1-(1-hydroxy-2-methylbutan-2-yl)azepane-2,7-dione
SMILESCCC(C)(CO)N1C(=O)CCCCC1=O
InChIInChI=1S/C11H19NO3/c1-3-11(2,8-13)12-9(14)6-4-5-7-10(12)15/h13H,3-8H2,1-2H3
InChIKeyPSAIEDVAVORCIR-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.08
Rot. Bonds3

About 1-(1-hydroxy-2-methylbutan-2-yl)azepane-2,7-dione

1-(1-hydroxy-2-methylbutan-2-yl)azepane-2,7-dione (PubChem CID 64558404) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-(1-hydroxy-2-methylbutan-2-yl)azepane-2,7-dione.

Molecular Properties

Compound Name1-(1-hydroxy-2-methylbutan-2-yl)azepane-2,7-dione
PubChem CID64558404
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name1-(1-hydroxy-2-methylbutan-2-yl)azepane-2,7-dione
SMILESCCC(C)(CO)N1C(=O)CCCCC1=O
InChIInChI=1S/C11H19NO3/c1-3-11(2,8-13)12-9(14)6-4-5-7-10(12)15/h13H,3-8H2,1-2H3
InChIKeyPSAIEDVAVORCIR-UHFFFAOYSA-N
XLogP1.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-hydroxy-2-methylbutan-2-yl)pyrrolidine-2,5-dione
CID 64558407
1-(1,3-dihydroxy-2-methylpropan-2-yl)piperidin-2-one
CID 104550721
1-(3-methylhexan-3-yl)pyrrolidine-2,5-dione
CID 134199523
1-[2-(2,5-dioxopyrrolidin-1-yl)butan-2-yl]piperidine-2,6-dione
CID 138667500
3-(1-hydroxy-2-methylbutan-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552302
2-(2,6-dioxopiperidin-1-yl)-2-methylbutanethioamide
CID 61123321
1-(1-amino-2-methylpropan-2-yl)azepane-2,7-dione
CID 63194643
3-(2,7-dioxoazepan-1-yl)-3-methylbutanoic acid
CID 64700178
1-(1-hydroxy-2-methylbutan-2-yl)-1,3-diazinan-2-one
CID 104549687
1-(2-hydroxy-2-methylbutyl)piperidin-2-one
CID 104549829
3-hydroxy-2-methyl-2-(2-oxopiperidin-1-yl)propanoic acid
CID 126987137
2-(2,5-dioxopyrrolidin-1-yl)-2-methylbutanethioamide
CID 61123128

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-methylbutan-2-yl)azepane-2,7-dione?
The IUPAC name of 1-(1-hydroxy-2-methylbutan-2-yl)azepane-2,7-dione (CID 64558404) is 1-(1-hydroxy-2-methylbutan-2-yl)azepane-2,7-dione.
What is the SMILES notation for 1-(1-hydroxy-2-methylbutan-2-yl)azepane-2,7-dione?
The canonical SMILES for 1-(1-hydroxy-2-methylbutan-2-yl)azepane-2,7-dione is CCC(C)(CO)N1C(=O)CCCCC1=O.
What is the InChIKey of 1-(1-hydroxy-2-methylbutan-2-yl)azepane-2,7-dione?
The InChIKey is PSAIEDVAVORCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-11(2,8-13)12-9(14)6-4-5-7-10(12)15/h13H,3-8H2,1-2H3.
What are the key properties of 1-(1-hydroxy-2-methylbutan-2-yl)azepane-2,7-dione?
1-(1-hydroxy-2-methylbutan-2-yl)azepane-2,7-dione has a molecular weight of 213.28 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-methylbutan-2-yl)azepane-2,7-dione is sourced from PubChem (CID 64558404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).