6-methyl-6-(5-methyl-1H-pyrrol-2-yl)heptan-2-one

C13H21NO — CID 578832

IUPAC6-methyl-6-(5-methyl-1H-pyrrol-2-yl)heptan-2-one
SMILESCC(=O)CCCC(C)(C)c1ccc(C)[nH]1
InChIInChI=1S/C13H21NO/c1-10-7-8-12(14-10)13(3,4)9-5-6-11(2)15/h7-8,14H,5-6,9H2,1-4H3
InChIKeyQLRDOZGXDQIRRP-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.36
Rot. Bonds5

About 6-methyl-6-(5-methyl-1H-pyrrol-2-yl)heptan-2-one

6-methyl-6-(5-methyl-1H-pyrrol-2-yl)heptan-2-one (PubChem CID 578832) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 6-methyl-6-(5-methyl-1H-pyrrol-2-yl)heptan-2-one.

Molecular Properties

Compound Name6-methyl-6-(5-methyl-1H-pyrrol-2-yl)heptan-2-one
PubChem CID578832
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name6-methyl-6-(5-methyl-1H-pyrrol-2-yl)heptan-2-one
SMILESCC(=O)CCCC(C)(C)c1ccc(C)[nH]1
InChIInChI=1S/C13H21NO/c1-10-7-8-12(14-10)13(3,4)9-5-6-11(2)15/h7-8,14H,5-6,9H2,1-4H3
InChIKeyQLRDOZGXDQIRRP-UHFFFAOYSA-N
XLogP3.36
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-(5-methyl-1H-pyrrol-2-yl)heptan-2-one?
The IUPAC name of 6-methyl-6-(5-methyl-1H-pyrrol-2-yl)heptan-2-one (CID 578832) is 6-methyl-6-(5-methyl-1H-pyrrol-2-yl)heptan-2-one.
What is the SMILES notation for 6-methyl-6-(5-methyl-1H-pyrrol-2-yl)heptan-2-one?
The canonical SMILES for 6-methyl-6-(5-methyl-1H-pyrrol-2-yl)heptan-2-one is CC(=O)CCCC(C)(C)c1ccc(C)[nH]1.
What is the InChIKey of 6-methyl-6-(5-methyl-1H-pyrrol-2-yl)heptan-2-one?
The InChIKey is QLRDOZGXDQIRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-10-7-8-12(14-10)13(3,4)9-5-6-11(2)15/h7-8,14H,5-6,9H2,1-4H3.
What are the key properties of 6-methyl-6-(5-methyl-1H-pyrrol-2-yl)heptan-2-one?
6-methyl-6-(5-methyl-1H-pyrrol-2-yl)heptan-2-one has a molecular weight of 207.32 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-(5-methyl-1H-pyrrol-2-yl)heptan-2-one is sourced from PubChem (CID 578832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).