butan-2-one;ethane;1-(1-methylpyrrolidin-2-yl)ethanone

C13H27NO2 — CID 91387688

IUPACbutan-2-one;ethane;1-(1-methylpyrrolidin-2-yl)ethanone
SMILESCC.CC(=O)C1CCCN1C.CCC(C)=O
InChIInChI=1S/C7H13NO.C4H8O.C2H6/c1-6(9)7-4-3-5-8(7)2;1-3-4(2)5;1-2/h7H,3-5H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyGCAMTCBKVYOKTA-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.68
Rot. Bonds2

About butan-2-one;ethane;1-(1-methylpyrrolidin-2-yl)ethanone

butan-2-one;ethane;1-(1-methylpyrrolidin-2-yl)ethanone (PubChem CID 91387688) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is butan-2-one;ethane;1-(1-methylpyrrolidin-2-yl)ethanone.

Molecular Properties

Compound Namebutan-2-one;ethane;1-(1-methylpyrrolidin-2-yl)ethanone
PubChem CID91387688
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Namebutan-2-one;ethane;1-(1-methylpyrrolidin-2-yl)ethanone
SMILESCC.CC(=O)C1CCCN1C.CCC(C)=O
InChIInChI=1S/C7H13NO.C4H8O.C2H6/c1-6(9)7-4-3-5-8(7)2;1-3-4(2)5;1-2/h7H,3-5H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyGCAMTCBKVYOKTA-UHFFFAOYSA-N
XLogP2.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;1-(1-methylpyrrolidin-2-yl)ethanone;propanal
CID 143105451
methane;1-(1-methylpyrrolidin-2-yl)propan-1-one
CID 159643972
2-methylguanidine;1-(1-methylpyrrolidin-2-yl)ethanone
CID 143816509
2-methoxyacetic acid;1-(1-methylpyrrolidin-2-yl)ethanone
CID 143816508
(2R)-1-methylpiperidine-2-carboxylic acid;1-[(2R)-1-methylpiperidin-2-yl]ethanone
CID 160589871
1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one
CID 89049382
(2S)-1-methylpyrrolidine-2-carboxylic acid
CID 158548617
2-amino-1-(1-methylpyrrolidin-2-yl)ethanone
CID 83479164
N,N-diethyl-1-methylpyrrolidine-2-carboxamide
CID 21365849
(2S)-1-methylpyrrolidine-2-carboxamide
CID 14245857
1-methylpyrrolidine-2-carboxylic acid;hydrate
CID 2849411
ethane;1-(1-methylpyrrolidin-2-yl)propan-2-one
CID 91473977

Frequently Asked Questions

What is the IUPAC name of butan-2-one;ethane;1-(1-methylpyrrolidin-2-yl)ethanone?
The IUPAC name of butan-2-one;ethane;1-(1-methylpyrrolidin-2-yl)ethanone (CID 91387688) is butan-2-one;ethane;1-(1-methylpyrrolidin-2-yl)ethanone.
What is the SMILES notation for butan-2-one;ethane;1-(1-methylpyrrolidin-2-yl)ethanone?
The canonical SMILES for butan-2-one;ethane;1-(1-methylpyrrolidin-2-yl)ethanone is CC.CC(=O)C1CCCN1C.CCC(C)=O.
What is the InChIKey of butan-2-one;ethane;1-(1-methylpyrrolidin-2-yl)ethanone?
The InChIKey is GCAMTCBKVYOKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C4H8O.C2H6/c1-6(9)7-4-3-5-8(7)2;1-3-4(2)5;1-2/h7H,3-5H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of butan-2-one;ethane;1-(1-methylpyrrolidin-2-yl)ethanone?
butan-2-one;ethane;1-(1-methylpyrrolidin-2-yl)ethanone has a molecular weight of 229.36 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;ethane;1-(1-methylpyrrolidin-2-yl)ethanone is sourced from PubChem (CID 91387688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).