2-butan-2-yl-5,5-dimethyl-3H-pyrrol-4-one

C10H17NO — CID 59124835

IUPAC2-butan-2-yl-5,5-dimethyl-3H-pyrrol-4-one
SMILESCCC(C)C1=NC(C)(C)C(=O)C1
InChIInChI=1S/C10H17NO/c1-5-7(2)8-6-9(12)10(3,4)11-8/h7H,5-6H2,1-4H3
InChIKeySCMOUJVSMXJBTB-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.22
Rot. Bonds2

About 2-butan-2-yl-5,5-dimethyl-3H-pyrrol-4-one

2-butan-2-yl-5,5-dimethyl-3H-pyrrol-4-one (PubChem CID 59124835) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-butan-2-yl-5,5-dimethyl-3H-pyrrol-4-one.

Molecular Properties

Compound Name2-butan-2-yl-5,5-dimethyl-3H-pyrrol-4-one
PubChem CID59124835
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-butan-2-yl-5,5-dimethyl-3H-pyrrol-4-one
SMILESCCC(C)C1=NC(C)(C)C(=O)C1
InChIInChI=1S/C10H17NO/c1-5-7(2)8-6-9(12)10(3,4)11-8/h7H,5-6H2,1-4H3
InChIKeySCMOUJVSMXJBTB-UHFFFAOYSA-N
XLogP2.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5,5-dimethyl-3H-pyrrol-4-one?
The IUPAC name of 2-butan-2-yl-5,5-dimethyl-3H-pyrrol-4-one (CID 59124835) is 2-butan-2-yl-5,5-dimethyl-3H-pyrrol-4-one.
What is the SMILES notation for 2-butan-2-yl-5,5-dimethyl-3H-pyrrol-4-one?
The canonical SMILES for 2-butan-2-yl-5,5-dimethyl-3H-pyrrol-4-one is CCC(C)C1=NC(C)(C)C(=O)C1.
What is the InChIKey of 2-butan-2-yl-5,5-dimethyl-3H-pyrrol-4-one?
The InChIKey is SCMOUJVSMXJBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-5-7(2)8-6-9(12)10(3,4)11-8/h7H,5-6H2,1-4H3.
What are the key properties of 2-butan-2-yl-5,5-dimethyl-3H-pyrrol-4-one?
2-butan-2-yl-5,5-dimethyl-3H-pyrrol-4-one has a molecular weight of 167.25 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5,5-dimethyl-3H-pyrrol-4-one is sourced from PubChem (CID 59124835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).