but-1-ene;ethane;1-(1-methylpyrrolidin-2-yl)ethanone

C17H39NO — CID 143105460

IUPACbut-1-ene;ethane;1-(1-methylpyrrolidin-2-yl)ethanone
SMILESC=CCC.CC.CC.CC.CC(=O)C1CCCN1C
InChIInChI=1S/C7H13NO.C4H8.3C2H6/c1-6(9)7-4-3-5-8(7)2;1-3-4-2;3*1-2/h7H,3-5H2,1-2H3;3H,1,4H2,2H3;3*1-2H3
InChIKeyZPWKVGHMQLZIQB-UHFFFAOYSA-N
MW273.50 g/mol
LogP5.33
Rot. Bonds2

About but-1-ene;ethane;1-(1-methylpyrrolidin-2-yl)ethanone

but-1-ene;ethane;1-(1-methylpyrrolidin-2-yl)ethanone (PubChem CID 143105460) has the molecular formula C17H39NO and a molecular weight of 273.50 g/mol. Its IUPAC name is but-1-ene;ethane;1-(1-methylpyrrolidin-2-yl)ethanone.

Molecular Properties

Compound Namebut-1-ene;ethane;1-(1-methylpyrrolidin-2-yl)ethanone
PubChem CID143105460
Molecular FormulaC17H39NO
Molecular Weight273.50 g/mol
Exact Mass273.30
IUPAC Namebut-1-ene;ethane;1-(1-methylpyrrolidin-2-yl)ethanone
SMILESC=CCC.CC.CC.CC.CC(=O)C1CCCN1C
InChIInChI=1S/C7H13NO.C4H8.3C2H6/c1-6(9)7-4-3-5-8(7)2;1-3-4-2;3*1-2/h7H,3-5H2,1-2H3;3H,1,4H2,2H3;3*1-2H3
InChIKeyZPWKVGHMQLZIQB-UHFFFAOYSA-N
XLogP5.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.50
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;ethane;1-(1-methylpyrrolidin-2-yl)ethanone?
The IUPAC name of but-1-ene;ethane;1-(1-methylpyrrolidin-2-yl)ethanone (CID 143105460) is but-1-ene;ethane;1-(1-methylpyrrolidin-2-yl)ethanone.
What is the SMILES notation for but-1-ene;ethane;1-(1-methylpyrrolidin-2-yl)ethanone?
The canonical SMILES for but-1-ene;ethane;1-(1-methylpyrrolidin-2-yl)ethanone is C=CCC.CC.CC.CC.CC(=O)C1CCCN1C.
What is the InChIKey of but-1-ene;ethane;1-(1-methylpyrrolidin-2-yl)ethanone?
The InChIKey is ZPWKVGHMQLZIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C4H8.3C2H6/c1-6(9)7-4-3-5-8(7)2;1-3-4-2;3*1-2/h7H,3-5H2,1-2H3;3H,1,4H2,2H3;3*1-2H3.
What are the key properties of but-1-ene;ethane;1-(1-methylpyrrolidin-2-yl)ethanone?
but-1-ene;ethane;1-(1-methylpyrrolidin-2-yl)ethanone has a molecular weight of 273.50 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;ethane;1-(1-methylpyrrolidin-2-yl)ethanone is sourced from PubChem (CID 143105460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).