6-(1-butyl-4-methyl-5-methylidene-2H-pyrrol-3-yl)hept-6-en-2-one

C17H27NO — CID 167023396

IUPAC6-(1-butyl-4-methyl-5-methylidene-2H-pyrrol-3-yl)hept-6-en-2-one
SMILESC=C(CCCC(C)=O)C1=C(C)C(=C)N(CCCC)C1
InChIInChI=1S/C17H27NO/c1-6-7-11-18-12-17(15(4)16(18)5)13(2)9-8-10-14(3)19/h2,5-12H2,1,3-4H3
InChIKeyLVKMYFQTODKTRT-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.25
Rot. Bonds8

About 6-(1-butyl-4-methyl-5-methylidene-2H-pyrrol-3-yl)hept-6-en-2-one

6-(1-butyl-4-methyl-5-methylidene-2H-pyrrol-3-yl)hept-6-en-2-one (PubChem CID 167023396) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 6-(1-butyl-4-methyl-5-methylidene-2H-pyrrol-3-yl)hept-6-en-2-one.

Molecular Properties

Compound Name6-(1-butyl-4-methyl-5-methylidene-2H-pyrrol-3-yl)hept-6-en-2-one
PubChem CID167023396
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name6-(1-butyl-4-methyl-5-methylidene-2H-pyrrol-3-yl)hept-6-en-2-one
SMILESC=C(CCCC(C)=O)C1=C(C)C(=C)N(CCCC)C1
InChIInChI=1S/C17H27NO/c1-6-7-11-18-12-17(15(4)16(18)5)13(2)9-8-10-14(3)19/h2,5-12H2,1,3-4H3
InChIKeyLVKMYFQTODKTRT-UHFFFAOYSA-N
XLogP4.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(1-butyl-4-methyl-5-methylidene-2H-pyrrol-3-yl)hept-6-en-2-one?
The IUPAC name of 6-(1-butyl-4-methyl-5-methylidene-2H-pyrrol-3-yl)hept-6-en-2-one (CID 167023396) is 6-(1-butyl-4-methyl-5-methylidene-2H-pyrrol-3-yl)hept-6-en-2-one.
What is the SMILES notation for 6-(1-butyl-4-methyl-5-methylidene-2H-pyrrol-3-yl)hept-6-en-2-one?
The canonical SMILES for 6-(1-butyl-4-methyl-5-methylidene-2H-pyrrol-3-yl)hept-6-en-2-one is C=C(CCCC(C)=O)C1=C(C)C(=C)N(CCCC)C1.
What is the InChIKey of 6-(1-butyl-4-methyl-5-methylidene-2H-pyrrol-3-yl)hept-6-en-2-one?
The InChIKey is LVKMYFQTODKTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-6-7-11-18-12-17(15(4)16(18)5)13(2)9-8-10-14(3)19/h2,5-12H2,1,3-4H3.
What are the key properties of 6-(1-butyl-4-methyl-5-methylidene-2H-pyrrol-3-yl)hept-6-en-2-one?
6-(1-butyl-4-methyl-5-methylidene-2H-pyrrol-3-yl)hept-6-en-2-one has a molecular weight of 261.41 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-butyl-4-methyl-5-methylidene-2H-pyrrol-3-yl)hept-6-en-2-one is sourced from PubChem (CID 167023396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).