3-(ethylideneamino)-1-hexadecan-8-yl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one

C25H44N2O — CID 135175593

IUPAC3-(ethylideneamino)-1-hexadecan-8-yl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one
SMILESC/C=C\C1=C(/N=C/C)CN(C(CCCCCCC)CCCCCCCC)C1=O
InChIInChI=1S/C25H44N2O/c1-5-9-11-13-15-17-20-22(19-16-14-12-10-6-2)27-21-24(26-8-4)23(18-7-3)25(27)28/h7-8,18,22H,5-6,9-17,19-21H2,1-4H3/b18-7-,26-8+
InChIKeyIVUFNKAUDKBWRD-YAOVIMHMSA-N
MW388.64 g/mol
LogP7.23
Rot. Bonds16

About 3-(ethylideneamino)-1-hexadecan-8-yl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one

3-(ethylideneamino)-1-hexadecan-8-yl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one (PubChem CID 135175593) has the molecular formula C25H44N2O and a molecular weight of 388.64 g/mol. Its IUPAC name is 3-(ethylideneamino)-1-hexadecan-8-yl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(ethylideneamino)-1-hexadecan-8-yl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one
PubChem CID135175593
Molecular FormulaC25H44N2O
Molecular Weight388.64 g/mol
Exact Mass388.35
IUPAC Name3-(ethylideneamino)-1-hexadecan-8-yl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one
SMILESC/C=C\C1=C(/N=C/C)CN(C(CCCCCCC)CCCCCCCC)C1=O
InChIInChI=1S/C25H44N2O/c1-5-9-11-13-15-17-20-22(19-16-14-12-10-6-2)27-21-24(26-8-4)23(18-7-3)25(27)28/h7-8,18,22H,5-6,9-17,19-21H2,1-4H3/b18-7-,26-8+
InChIKeyIVUFNKAUDKBWRD-YAOVIMHMSA-N
XLogP7.23
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 57.23
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-hexadecan-8-yl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(ethylideneamino)-1-hexadecan-8-yl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one (CID 135175593) is 3-(ethylideneamino)-1-hexadecan-8-yl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(ethylideneamino)-1-hexadecan-8-yl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(ethylideneamino)-1-hexadecan-8-yl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one is C/C=C\C1=C(/N=C/C)CN(C(CCCCCCC)CCCCCCCC)C1=O.
What is the InChIKey of 3-(ethylideneamino)-1-hexadecan-8-yl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one?
The InChIKey is IVUFNKAUDKBWRD-YAOVIMHMSA-N. The full InChI is InChI=1S/C25H44N2O/c1-5-9-11-13-15-17-20-22(19-16-14-12-10-6-2)27-21-24(26-8-4)23(18-7-3)25(27)28/h7-8,18,22H,5-6,9-17,19-21H2,1-4H3/b18-7-,26-8+.
What are the key properties of 3-(ethylideneamino)-1-hexadecan-8-yl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one?
3-(ethylideneamino)-1-hexadecan-8-yl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one has a molecular weight of 388.64 g/mol, XLogP of 7.23, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylideneamino)-1-hexadecan-8-yl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one is sourced from PubChem (CID 135175593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).