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

C20H31NO — CID 130267319

IUPAC4-[(1Z)-buta-1,3-dienyl]-1-decan-3-yl-3-ethenyl-2H-pyrrol-5-one
SMILESC=C/C=C\C1=C(C=C)CN(C(CC)CCCCCCC)C1=O
InChIInChI=1S/C20H31NO/c1-5-9-11-12-13-14-18(8-4)21-16-17(7-3)19(20(21)22)15-10-6-2/h6-7,10,15,18H,2-3,5,8-9,11-14,16H2,1,4H3/b15-10-
InChIKeyISPFSCOIRUHMRU-GDNBJRDFSA-N
MW301.47 g/mol
LogP5.19
Rot. Bonds11

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

4-[(1Z)-buta-1,3-dienyl]-1-decan-3-yl-3-ethenyl-2H-pyrrol-5-one (PubChem CID 130267319) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-1-decan-3-yl-3-ethenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-1-decan-3-yl-3-ethenyl-2H-pyrrol-5-one
PubChem CID130267319
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-1-decan-3-yl-3-ethenyl-2H-pyrrol-5-one
SMILESC=C/C=C\C1=C(C=C)CN(C(CC)CCCCCCC)C1=O
InChIInChI=1S/C20H31NO/c1-5-9-11-12-13-14-18(8-4)21-16-17(7-3)19(20(21)22)15-10-6-2/h6-7,10,15,18H,2-3,5,8-9,11-14,16H2,1,4H3/b15-10-
InChIKeyISPFSCOIRUHMRU-GDNBJRDFSA-N
XLogP5.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.47
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-[(1Z)-buta-1,3-dienyl]-1-decan-3-yl-3-ethenyl-2H-pyrrol-5-one?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-1-decan-3-yl-3-ethenyl-2H-pyrrol-5-one (CID 130267319) is 4-[(1Z)-buta-1,3-dienyl]-1-decan-3-yl-3-ethenyl-2H-pyrrol-5-one.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-1-decan-3-yl-3-ethenyl-2H-pyrrol-5-one?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-1-decan-3-yl-3-ethenyl-2H-pyrrol-5-one is C=C/C=C\C1=C(C=C)CN(C(CC)CCCCCCC)C1=O.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-1-decan-3-yl-3-ethenyl-2H-pyrrol-5-one?
The InChIKey is ISPFSCOIRUHMRU-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H31NO/c1-5-9-11-12-13-14-18(8-4)21-16-17(7-3)19(20(21)22)15-10-6-2/h6-7,10,15,18H,2-3,5,8-9,11-14,16H2,1,4H3/b15-10-.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-1-decan-3-yl-3-ethenyl-2H-pyrrol-5-one?
4-[(1Z)-buta-1,3-dienyl]-1-decan-3-yl-3-ethenyl-2H-pyrrol-5-one has a molecular weight of 301.47 g/mol, XLogP of 5.19, 11 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]-1-decan-3-yl-3-ethenyl-2H-pyrrol-5-one is sourced from PubChem (CID 130267319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).