1-(4-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione;3,3,5,5,6-pentamethylhept-1-yne

C21H35NO3 — CID 162524658

IUPAC1-(4-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione;3,3,5,5,6-pentamethylhept-1-yne
SMILESC#CC(C)(C)CC(C)(C)C(C)C.CC(C)(CCO)N1C(=O)C=CC1=O
InChIInChI=1S/C12H22.C9H13NO3/c1-8-11(4,5)9-12(6,7)10(2)3;1-9(2,5-6-11)10-7(12)3-4-8(10)13/h1,10H,9H2,2-7H3;3-4,11H,5-6H2,1-2H3
InChIKeyJSIMCDSWFQWNQG-UHFFFAOYSA-N
MW349.52 g/mol
LogP3.79
Rot. Bonds6

About 1-(4-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione;3,3,5,5,6-pentamethylhept-1-yne

1-(4-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione;3,3,5,5,6-pentamethylhept-1-yne (PubChem CID 162524658) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione;3,3,5,5,6-pentamethylhept-1-yne.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione;3,3,5,5,6-pentamethylhept-1-yne
PubChem CID162524658
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Name1-(4-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione;3,3,5,5,6-pentamethylhept-1-yne
SMILESC#CC(C)(C)CC(C)(C)C(C)C.CC(C)(CCO)N1C(=O)C=CC1=O
InChIInChI=1S/C12H22.C9H13NO3/c1-8-11(4,5)9-12(6,7)10(2)3;1-9(2,5-6-11)10-7(12)3-4-8(10)13/h1,10H,9H2,2-7H3;3-4,11H,5-6H2,1-2H3
InChIKeyJSIMCDSWFQWNQG-UHFFFAOYSA-N
XLogP3.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethylpentan-2-yl)pyrrole-2,5-dione
CID 123254640
4-(2,5-dioxopyrrol-1-yl)-4-methylpentanoic acid
CID 62044403
1-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]pyrrole-2,5-dione
CID 91346844
1-(2,3,3,4-tetramethylpentan-2-yl)pyrrole-2,5-dione
CID 177002738
formaldehyde;thiohydroxylamine;1-(2,4,4-trimethylpentan-2-yl)pyrrole-2,5-dione
CID 165141180
1-amino-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid
CID 130281954
1-(5-hydroxy-3,3-dimethylpentyl)pyrrole-2,5-dione
CID 67149618
1-[2-[(4-hydroxy-2-methylbutan-2-yl)amino]-1-(methylamino)ethyl]pyrrole-2,5-dione
CID 176989994
5-(2,5-dioxopyrrol-1-yl)-1-methoxy-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid
CID 88855994
1-(1-hydroxy-4-methylpentan-2-yl)pyrrole-2,5-dione
CID 61250629
N-[3-(2,5-dioxopyrrol-1-yl)butyl]-4-hydroxy-2,2-dimethylbutanamide
CID 176989879
actinium;carbanide;ethane;sulfane;1-(2,4,4-trimethyl-5-oxopentan-2-yl)pyrrole-2,5-dione
CID 153336723

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione;3,3,5,5,6-pentamethylhept-1-yne?
The IUPAC name of 1-(4-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione;3,3,5,5,6-pentamethylhept-1-yne (CID 162524658) is 1-(4-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione;3,3,5,5,6-pentamethylhept-1-yne.
What is the SMILES notation for 1-(4-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione;3,3,5,5,6-pentamethylhept-1-yne?
The canonical SMILES for 1-(4-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione;3,3,5,5,6-pentamethylhept-1-yne is C#CC(C)(C)CC(C)(C)C(C)C.CC(C)(CCO)N1C(=O)C=CC1=O.
What is the InChIKey of 1-(4-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione;3,3,5,5,6-pentamethylhept-1-yne?
The InChIKey is JSIMCDSWFQWNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22.C9H13NO3/c1-8-11(4,5)9-12(6,7)10(2)3;1-9(2,5-6-11)10-7(12)3-4-8(10)13/h1,10H,9H2,2-7H3;3-4,11H,5-6H2,1-2H3.
What are the key properties of 1-(4-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione;3,3,5,5,6-pentamethylhept-1-yne?
1-(4-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione;3,3,5,5,6-pentamethylhept-1-yne has a molecular weight of 349.52 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione;3,3,5,5,6-pentamethylhept-1-yne is sourced from PubChem (CID 162524658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).