hepta-1,6-dien-4-one;1H-pyrrole

C11H15NO — CID 68802024

IUPAChepta-1,6-dien-4-one;1H-pyrrole
SMILESC=CCC(=O)CC=C.c1cc[nH]c1
InChIInChI=1S/C7H10O.C4H5N/c1-3-5-7(8)6-4-2;1-2-4-5-3-1/h3-4H,1-2,5-6H2;1-5H
InChIKeyFPXKAVZGAGGULC-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.72
Rot. Bonds4

About hepta-1,6-dien-4-one;1H-pyrrole

hepta-1,6-dien-4-one;1H-pyrrole (PubChem CID 68802024) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is hepta-1,6-dien-4-one;1H-pyrrole.

Molecular Properties

Compound Namehepta-1,6-dien-4-one;1H-pyrrole
PubChem CID68802024
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Namehepta-1,6-dien-4-one;1H-pyrrole
SMILESC=CCC(=O)CC=C.c1cc[nH]c1
InChIInChI=1S/C7H10O.C4H5N/c1-3-5-7(8)6-4-2;1-2-4-5-3-1/h3-4H,1-2,5-6H2;1-5H
InChIKeyFPXKAVZGAGGULC-UHFFFAOYSA-N
XLogP2.72
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hepta-1,6-dien-4-one;1H-pyrrole?
The IUPAC name of hepta-1,6-dien-4-one;1H-pyrrole (CID 68802024) is hepta-1,6-dien-4-one;1H-pyrrole.
What is the SMILES notation for hepta-1,6-dien-4-one;1H-pyrrole?
The canonical SMILES for hepta-1,6-dien-4-one;1H-pyrrole is C=CCC(=O)CC=C.c1cc[nH]c1.
What is the InChIKey of hepta-1,6-dien-4-one;1H-pyrrole?
The InChIKey is FPXKAVZGAGGULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O.C4H5N/c1-3-5-7(8)6-4-2;1-2-4-5-3-1/h3-4H,1-2,5-6H2;1-5H.
What are the key properties of hepta-1,6-dien-4-one;1H-pyrrole?
hepta-1,6-dien-4-one;1H-pyrrole has a molecular weight of 177.25 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-dien-4-one;1H-pyrrole is sourced from PubChem (CID 68802024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).