2,5-dimethylidene-1-propylpyrrole;(4Z)-6-methylhepta-4,6-dien-3-one

C17H25NO — CID 145082196

IUPAC2,5-dimethylidene-1-propylpyrrole;(4Z)-6-methylhepta-4,6-dien-3-one
SMILESC=C(C)/C=C\C(=O)CC.C=c1ccc(=C)n1CCC
InChIInChI=1S/C9H13N.C8H12O/c1-4-7-10-8(2)5-6-9(10)3;1-4-8(9)6-5-7(2)3/h5-6H,2-4,7H2,1H3;5-6H,2,4H2,1,3H3/b;6-5-
InChIKeyWDHXKJKCTXBETH-JXGYXAOLSA-N
MW259.39 g/mol
LogP2.82
Rot. Bonds5

About 2,5-dimethylidene-1-propylpyrrole;(4Z)-6-methylhepta-4,6-dien-3-one

2,5-dimethylidene-1-propylpyrrole;(4Z)-6-methylhepta-4,6-dien-3-one (PubChem CID 145082196) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 2,5-dimethylidene-1-propylpyrrole;(4Z)-6-methylhepta-4,6-dien-3-one.

Molecular Properties

Compound Name2,5-dimethylidene-1-propylpyrrole;(4Z)-6-methylhepta-4,6-dien-3-one
PubChem CID145082196
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name2,5-dimethylidene-1-propylpyrrole;(4Z)-6-methylhepta-4,6-dien-3-one
SMILESC=C(C)/C=C\C(=O)CC.C=c1ccc(=C)n1CCC
InChIInChI=1S/C9H13N.C8H12O/c1-4-7-10-8(2)5-6-9(10)3;1-4-8(9)6-5-7(2)3/h5-6H,2-4,7H2,1H3;5-6H,2,4H2,1,3H3/b;6-5-
InChIKeyWDHXKJKCTXBETH-JXGYXAOLSA-N
XLogP2.82
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylidene-1-propylpyrrole;(4Z)-6-methylhepta-4,6-dien-3-one?
The IUPAC name of 2,5-dimethylidene-1-propylpyrrole;(4Z)-6-methylhepta-4,6-dien-3-one (CID 145082196) is 2,5-dimethylidene-1-propylpyrrole;(4Z)-6-methylhepta-4,6-dien-3-one.
What is the SMILES notation for 2,5-dimethylidene-1-propylpyrrole;(4Z)-6-methylhepta-4,6-dien-3-one?
The canonical SMILES for 2,5-dimethylidene-1-propylpyrrole;(4Z)-6-methylhepta-4,6-dien-3-one is C=C(C)/C=C\C(=O)CC.C=c1ccc(=C)n1CCC.
What is the InChIKey of 2,5-dimethylidene-1-propylpyrrole;(4Z)-6-methylhepta-4,6-dien-3-one?
The InChIKey is WDHXKJKCTXBETH-JXGYXAOLSA-N. The full InChI is InChI=1S/C9H13N.C8H12O/c1-4-7-10-8(2)5-6-9(10)3;1-4-8(9)6-5-7(2)3/h5-6H,2-4,7H2,1H3;5-6H,2,4H2,1,3H3/b;6-5-.
What are the key properties of 2,5-dimethylidene-1-propylpyrrole;(4Z)-6-methylhepta-4,6-dien-3-one?
2,5-dimethylidene-1-propylpyrrole;(4Z)-6-methylhepta-4,6-dien-3-one has a molecular weight of 259.39 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylidene-1-propylpyrrole;(4Z)-6-methylhepta-4,6-dien-3-one is sourced from PubChem (CID 145082196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).