1-(4,4-dimethylhexyl)pyrrolidin-2-one

C12H23NO — CID 138551273

IUPAC1-(4,4-dimethylhexyl)pyrrolidin-2-one
SMILESCCC(C)(C)CCCN1CCCC1=O
InChIInChI=1S/C12H23NO/c1-4-12(2,3)8-6-10-13-9-5-7-11(13)14/h4-10H2,1-3H3
InChIKeyPBSNUEXEPVADAF-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.83
Rot. Bonds5

About 1-(4,4-dimethylhexyl)pyrrolidin-2-one

1-(4,4-dimethylhexyl)pyrrolidin-2-one (PubChem CID 138551273) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 1-(4,4-dimethylhexyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4,4-dimethylhexyl)pyrrolidin-2-one
PubChem CID138551273
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name1-(4,4-dimethylhexyl)pyrrolidin-2-one
SMILESCCC(C)(C)CCCN1CCCC1=O
InChIInChI=1S/C12H23NO/c1-4-12(2,3)8-6-10-13-9-5-7-11(13)14/h4-10H2,1-3H3
InChIKeyPBSNUEXEPVADAF-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4,4-dimethylpentyl)pyrrolidin-2-one
CID 23542009
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
1-(2,2-dimethylhexyl)pyrrolidin-2-one
CID 129135840
2,2-dimethyl-5-(2-oxopiperidin-1-yl)pentanenitrile
CID 65257372
trimethyl-[3-(2-oxopyrrolidin-1-yl)propyl]azanium
CID 23918
1-(3,3-dimethylbutyl)azepan-2-one
CID 15031641
2-(2-oxopyrrolidin-1-yl)ethylazanium
CID 7446746
1-(4-sulfanylhexyl)pyrrolidin-2-one
CID 141416613
1-(22-hydroxydocosyl)pyrrolidin-2-one
CID 151557638
1-(4-aminobutyl)pyrrolidin-2-one;hydrochloride
CID 56604167
2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanenitrile
CID 65251724

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylhexyl)pyrrolidin-2-one?
The IUPAC name of 1-(4,4-dimethylhexyl)pyrrolidin-2-one (CID 138551273) is 1-(4,4-dimethylhexyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4,4-dimethylhexyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4,4-dimethylhexyl)pyrrolidin-2-one is CCC(C)(C)CCCN1CCCC1=O.
What is the InChIKey of 1-(4,4-dimethylhexyl)pyrrolidin-2-one?
The InChIKey is PBSNUEXEPVADAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-12(2,3)8-6-10-13-9-5-7-11(13)14/h4-10H2,1-3H3.
What are the key properties of 1-(4,4-dimethylhexyl)pyrrolidin-2-one?
1-(4,4-dimethylhexyl)pyrrolidin-2-one has a molecular weight of 197.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylhexyl)pyrrolidin-2-one is sourced from PubChem (CID 138551273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).