1-butylpyrrolidin-2-one;3,5,5-trimethylcyclohex-2-en-1-one

C17H29NO2 — CID 21326825

IUPAC1-butylpyrrolidin-2-one;3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.CCCCN1CCCC1=O
InChIInChI=1S/C9H14O.C8H15NO/c1-7-4-8(10)6-9(2,3)5-7;1-2-3-6-9-7-4-5-8(9)10/h4H,5-6H2,1-3H3;2-7H2,1H3
InChIKeyQLAAANAUIRPMEZ-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.73
Rot. Bonds3

About 1-butylpyrrolidin-2-one;3,5,5-trimethylcyclohex-2-en-1-one

1-butylpyrrolidin-2-one;3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 21326825) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 1-butylpyrrolidin-2-one;3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name1-butylpyrrolidin-2-one;3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID21326825
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name1-butylpyrrolidin-2-one;3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.CCCCN1CCCC1=O
InChIInChI=1S/C9H14O.C8H15NO/c1-7-4-8(10)6-9(2,3)5-7;1-2-3-6-9-7-4-5-8(9)10/h4H,5-6H2,1-3H3;2-7H2,1H3
InChIKeyQLAAANAUIRPMEZ-UHFFFAOYSA-N
XLogP3.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butylpyrrolidin-2-one;3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of 1-butylpyrrolidin-2-one;3,5,5-trimethylcyclohex-2-en-1-one (CID 21326825) is 1-butylpyrrolidin-2-one;3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 1-butylpyrrolidin-2-one;3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 1-butylpyrrolidin-2-one;3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)C1.CCCCN1CCCC1=O.
What is the InChIKey of 1-butylpyrrolidin-2-one;3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is QLAAANAUIRPMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.C8H15NO/c1-7-4-8(10)6-9(2,3)5-7;1-2-3-6-9-7-4-5-8(9)10/h4H,5-6H2,1-3H3;2-7H2,1H3.
What are the key properties of 1-butylpyrrolidin-2-one;3,5,5-trimethylcyclohex-2-en-1-one?
1-butylpyrrolidin-2-one;3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 279.42 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyrrolidin-2-one;3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 21326825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).