7-[4-[(1Z)-buta-1,3-dienyl]-2,3,5-trimethylpyrrol-3-yl]heptan-2-one

C18H27NO — CID 89386578

IUPAC7-[4-[(1Z)-buta-1,3-dienyl]-2,3,5-trimethylpyrrol-3-yl]heptan-2-one
SMILESC=C/C=C\C1=C(C)N=C(C)C1(C)CCCCCC(C)=O
InChIInChI=1S/C18H27NO/c1-6-7-12-17-15(3)19-16(4)18(17,5)13-10-8-9-11-14(2)20/h6-7,12H,1,8-11,13H2,2-5H3/b12-7-
InChIKeyAAEBFGXOZPUQRC-GHXNOFRVSA-N
MW273.42 g/mol
LogP5.02
Rot. Bonds8

About 7-[4-[(1Z)-buta-1,3-dienyl]-2,3,5-trimethylpyrrol-3-yl]heptan-2-one

7-[4-[(1Z)-buta-1,3-dienyl]-2,3,5-trimethylpyrrol-3-yl]heptan-2-one (PubChem CID 89386578) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 7-[4-[(1Z)-buta-1,3-dienyl]-2,3,5-trimethylpyrrol-3-yl]heptan-2-one.

Molecular Properties

Compound Name7-[4-[(1Z)-buta-1,3-dienyl]-2,3,5-trimethylpyrrol-3-yl]heptan-2-one
PubChem CID89386578
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name7-[4-[(1Z)-buta-1,3-dienyl]-2,3,5-trimethylpyrrol-3-yl]heptan-2-one
SMILESC=C/C=C\C1=C(C)N=C(C)C1(C)CCCCCC(C)=O
InChIInChI=1S/C18H27NO/c1-6-7-12-17-15(3)19-16(4)18(17,5)13-10-8-9-11-14(2)20/h6-7,12H,1,8-11,13H2,2-5H3/b12-7-
InChIKeyAAEBFGXOZPUQRC-GHXNOFRVSA-N
XLogP5.02
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(1Z)-buta-1,3-dienyl]-2,3,5-trimethylpyrrol-3-yl]heptan-2-one?
The IUPAC name of 7-[4-[(1Z)-buta-1,3-dienyl]-2,3,5-trimethylpyrrol-3-yl]heptan-2-one (CID 89386578) is 7-[4-[(1Z)-buta-1,3-dienyl]-2,3,5-trimethylpyrrol-3-yl]heptan-2-one.
What is the SMILES notation for 7-[4-[(1Z)-buta-1,3-dienyl]-2,3,5-trimethylpyrrol-3-yl]heptan-2-one?
The canonical SMILES for 7-[4-[(1Z)-buta-1,3-dienyl]-2,3,5-trimethylpyrrol-3-yl]heptan-2-one is C=C/C=C\C1=C(C)N=C(C)C1(C)CCCCCC(C)=O.
What is the InChIKey of 7-[4-[(1Z)-buta-1,3-dienyl]-2,3,5-trimethylpyrrol-3-yl]heptan-2-one?
The InChIKey is AAEBFGXOZPUQRC-GHXNOFRVSA-N. The full InChI is InChI=1S/C18H27NO/c1-6-7-12-17-15(3)19-16(4)18(17,5)13-10-8-9-11-14(2)20/h6-7,12H,1,8-11,13H2,2-5H3/b12-7-.
What are the key properties of 7-[4-[(1Z)-buta-1,3-dienyl]-2,3,5-trimethylpyrrol-3-yl]heptan-2-one?
7-[4-[(1Z)-buta-1,3-dienyl]-2,3,5-trimethylpyrrol-3-yl]heptan-2-one has a molecular weight of 273.42 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(1Z)-buta-1,3-dienyl]-2,3,5-trimethylpyrrol-3-yl]heptan-2-one is sourced from PubChem (CID 89386578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).