3-(ethylideneamino)-1-heptyl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one

C16H26N2O — CID 135179679

IUPAC3-(ethylideneamino)-1-heptyl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one
SMILESC/C=C\C1=C(/N=C/C)CN(CCCCCCC)C1=O
InChIInChI=1S/C16H26N2O/c1-4-7-8-9-10-12-18-13-15(17-6-3)14(11-5-2)16(18)19/h5-6,11H,4,7-10,12-13H2,1-3H3/b11-5-,17-6+
InChIKeyZZPAPSQZEJIAHQ-GAOMDORRSA-N
MW262.40 g/mol
LogP3.72
Rot. Bonds8

About 3-(ethylideneamino)-1-heptyl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one

3-(ethylideneamino)-1-heptyl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one (PubChem CID 135179679) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 3-(ethylideneamino)-1-heptyl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(ethylideneamino)-1-heptyl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one
PubChem CID135179679
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name3-(ethylideneamino)-1-heptyl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one
SMILESC/C=C\C1=C(/N=C/C)CN(CCCCCCC)C1=O
InChIInChI=1S/C16H26N2O/c1-4-7-8-9-10-12-18-13-15(17-6-3)14(11-5-2)16(18)19/h5-6,11H,4,7-10,12-13H2,1-3H3/b11-5-,17-6+
InChIKeyZZPAPSQZEJIAHQ-GAOMDORRSA-N
XLogP3.72
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylideneamino)-1-heptyl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(ethylideneamino)-1-heptyl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one (CID 135179679) is 3-(ethylideneamino)-1-heptyl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(ethylideneamino)-1-heptyl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(ethylideneamino)-1-heptyl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one is C/C=C\C1=C(/N=C/C)CN(CCCCCCC)C1=O.
What is the InChIKey of 3-(ethylideneamino)-1-heptyl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one?
The InChIKey is ZZPAPSQZEJIAHQ-GAOMDORRSA-N. The full InChI is InChI=1S/C16H26N2O/c1-4-7-8-9-10-12-18-13-15(17-6-3)14(11-5-2)16(18)19/h5-6,11H,4,7-10,12-13H2,1-3H3/b11-5-,17-6+.
What are the key properties of 3-(ethylideneamino)-1-heptyl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one?
3-(ethylideneamino)-1-heptyl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one has a molecular weight of 262.40 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylideneamino)-1-heptyl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one is sourced from PubChem (CID 135179679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).