1-(3-methylbutyl)-3-methylidenepyrrolidin-2-one

C10H17NO — CID 53387967

IUPAC1-(3-methylbutyl)-3-methylidenepyrrolidin-2-one
SMILESC=C1CCN(CCC(C)C)C1=O
InChIInChI=1S/C10H17NO/c1-8(2)4-6-11-7-5-9(3)10(11)12/h8H,3-7H2,1-2H3
InChIKeyBUZZHOJXZMWYKN-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.82
Rot. Bonds3

About 1-(3-methylbutyl)-3-methylidenepyrrolidin-2-one

1-(3-methylbutyl)-3-methylidenepyrrolidin-2-one (PubChem CID 53387967) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-methylidenepyrrolidin-2-one
PubChem CID53387967
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-(3-methylbutyl)-3-methylidenepyrrolidin-2-one
SMILESC=C1CCN(CCC(C)C)C1=O
InChIInChI=1S/C10H17NO/c1-8(2)4-6-11-7-5-9(3)10(11)12/h8H,3-7H2,1-2H3
InChIKeyBUZZHOJXZMWYKN-UHFFFAOYSA-N
XLogP1.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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1-(3-methylbutyl)piperidine-2,5-dione
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4-methylidene-1-(2-methylpropyl)piperidin-2-one
CID 89380610
1-(3-methylbutan-2-yl)-3-methylidenepyrrolidin-2-one
CID 155354880
4-(3-methylbutyl)morpholin-3-one
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4-(3-methylbutyl)-3-methylidenemorpholine
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1-[2,5-dihydroxy-6-(3-methylidene-2-oxopiperidin-1-yl)hexyl]-3-methylidenepiperidin-2-one
CID 122695336
1-(3-methylbutyl)-2,3-dihydroindole
CID 143815180
3-hydroxy-1-(3-methylbutyl)piperidin-2-one
CID 117014091
4-amino-1-(3-methylbutyl)piperidin-2-one
CID 83636424
3-methyl-5-(3-methylbutyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid
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1-(7-methyloctyl)-1,3-diazinane-2,4-dione
CID 114004462

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-methylidenepyrrolidin-2-one?
The IUPAC name of 1-(3-methylbutyl)-3-methylidenepyrrolidin-2-one (CID 53387967) is 1-(3-methylbutyl)-3-methylidenepyrrolidin-2-one.
What is the SMILES notation for 1-(3-methylbutyl)-3-methylidenepyrrolidin-2-one?
The canonical SMILES for 1-(3-methylbutyl)-3-methylidenepyrrolidin-2-one is C=C1CCN(CCC(C)C)C1=O.
What is the InChIKey of 1-(3-methylbutyl)-3-methylidenepyrrolidin-2-one?
The InChIKey is BUZZHOJXZMWYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-8(2)4-6-11-7-5-9(3)10(11)12/h8H,3-7H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-3-methylidenepyrrolidin-2-one?
1-(3-methylbutyl)-3-methylidenepyrrolidin-2-one has a molecular weight of 167.25 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-methylidenepyrrolidin-2-one is sourced from PubChem (CID 53387967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).