ethane;3-methylhexane;1-(2-methyl-2H-pyrrol-3-yl)ethanone

C16H31NO — CID 177053586

IUPACethane;3-methylhexane;1-(2-methyl-2H-pyrrol-3-yl)ethanone
SMILESCC.CC(=O)C1=CC=NC1C.CCCC(C)CC
InChIInChI=1S/C7H9NO.C7H16.C2H6/c1-5-7(6(2)9)3-4-8-5;1-4-6-7(3)5-2;1-2/h3-5H,1-2H3;7H,4-6H2,1-3H3;1-2H3
InChIKeyQDPPKNUMQAJLKK-UHFFFAOYSA-N
MW253.43 g/mol
LogP4.83
Rot. Bonds4

About ethane;3-methylhexane;1-(2-methyl-2H-pyrrol-3-yl)ethanone

ethane;3-methylhexane;1-(2-methyl-2H-pyrrol-3-yl)ethanone (PubChem CID 177053586) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is ethane;3-methylhexane;1-(2-methyl-2H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Nameethane;3-methylhexane;1-(2-methyl-2H-pyrrol-3-yl)ethanone
PubChem CID177053586
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Nameethane;3-methylhexane;1-(2-methyl-2H-pyrrol-3-yl)ethanone
SMILESCC.CC(=O)C1=CC=NC1C.CCCC(C)CC
InChIInChI=1S/C7H9NO.C7H16.C2H6/c1-5-7(6(2)9)3-4-8-5;1-4-6-7(3)5-2;1-2/h3-5H,1-2H3;7H,4-6H2,1-3H3;1-2H3
InChIKeyQDPPKNUMQAJLKK-UHFFFAOYSA-N
XLogP4.83
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methylhexane;1-(2-methyl-2H-pyrrol-3-yl)ethanone?
The IUPAC name of ethane;3-methylhexane;1-(2-methyl-2H-pyrrol-3-yl)ethanone (CID 177053586) is ethane;3-methylhexane;1-(2-methyl-2H-pyrrol-3-yl)ethanone.
What is the SMILES notation for ethane;3-methylhexane;1-(2-methyl-2H-pyrrol-3-yl)ethanone?
The canonical SMILES for ethane;3-methylhexane;1-(2-methyl-2H-pyrrol-3-yl)ethanone is CC.CC(=O)C1=CC=NC1C.CCCC(C)CC.
What is the InChIKey of ethane;3-methylhexane;1-(2-methyl-2H-pyrrol-3-yl)ethanone?
The InChIKey is QDPPKNUMQAJLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO.C7H16.C2H6/c1-5-7(6(2)9)3-4-8-5;1-4-6-7(3)5-2;1-2/h3-5H,1-2H3;7H,4-6H2,1-3H3;1-2H3.
What are the key properties of ethane;3-methylhexane;1-(2-methyl-2H-pyrrol-3-yl)ethanone?
ethane;3-methylhexane;1-(2-methyl-2H-pyrrol-3-yl)ethanone has a molecular weight of 253.43 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylhexane;1-(2-methyl-2H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 177053586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).