4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-1-propan-2-yl-2H-pyrrol-5-one

C13H17NO — CID 167227443

IUPAC4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-1-propan-2-yl-2H-pyrrol-5-one
SMILESC=C/C=C\C1=C(C=C)CN(C(C)C)C1=O
InChIInChI=1S/C13H17NO/c1-5-7-8-12-11(6-2)9-14(10(3)4)13(12)15/h5-8,10H,1-2,9H2,3-4H3/b8-7-
InChIKeyIBLQWEZXEWWMDC-FPLPWBNLSA-N
MW203.28 g/mol
LogP2.46
Rot. Bonds4

About 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-1-propan-2-yl-2H-pyrrol-5-one

4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-1-propan-2-yl-2H-pyrrol-5-one (PubChem CID 167227443) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-1-propan-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-1-propan-2-yl-2H-pyrrol-5-one
PubChem CID167227443
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-1-propan-2-yl-2H-pyrrol-5-one
SMILESC=C/C=C\C1=C(C=C)CN(C(C)C)C1=O
InChIInChI=1S/C13H17NO/c1-5-7-8-12-11(6-2)9-14(10(3)4)13(12)15/h5-8,10H,1-2,9H2,3-4H3/b8-7-
InChIKeyIBLQWEZXEWWMDC-FPLPWBNLSA-N
XLogP2.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-1-propan-2-yl-2H-pyrrol-5-one?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-1-propan-2-yl-2H-pyrrol-5-one (CID 167227443) is 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-1-propan-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-1-propan-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-1-propan-2-yl-2H-pyrrol-5-one is C=C/C=C\C1=C(C=C)CN(C(C)C)C1=O.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-1-propan-2-yl-2H-pyrrol-5-one?
The InChIKey is IBLQWEZXEWWMDC-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H17NO/c1-5-7-8-12-11(6-2)9-14(10(3)4)13(12)15/h5-8,10H,1-2,9H2,3-4H3/b8-7-.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-1-propan-2-yl-2H-pyrrol-5-one?
4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-1-propan-2-yl-2H-pyrrol-5-one has a molecular weight of 203.28 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-1-propan-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 167227443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).