1,2-diacetyl-4-octadec-9-enyl-1,2,4-triazolidine-3,5-dione

C24H41N3O4 — CID 70420737

IUPAC1,2-diacetyl-4-octadec-9-enyl-1,2,4-triazolidine-3,5-dione
SMILESCCCCCCCCC=CCCCCCCCCn1c(=O)n(C(C)=O)n(C(C)=O)c1=O
InChIInChI=1S/C24H41N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(30)26(21(2)28)27(22(3)29)24(25)31/h11-12H,4-10,13-20H2,1-3H3
InChIKeyZDLNXTYKSMGEGS-UHFFFAOYSA-N
MW435.61 g/mol
LogP5.17
Rot. Bonds16

About 1,2-diacetyl-4-octadec-9-enyl-1,2,4-triazolidine-3,5-dione

1,2-diacetyl-4-octadec-9-enyl-1,2,4-triazolidine-3,5-dione (PubChem CID 70420737) has the molecular formula C24H41N3O4 and a molecular weight of 435.61 g/mol. Its IUPAC name is 1,2-diacetyl-4-octadec-9-enyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name1,2-diacetyl-4-octadec-9-enyl-1,2,4-triazolidine-3,5-dione
PubChem CID70420737
Molecular FormulaC24H41N3O4
Molecular Weight435.61 g/mol
Exact Mass435.31
IUPAC Name1,2-diacetyl-4-octadec-9-enyl-1,2,4-triazolidine-3,5-dione
SMILESCCCCCCCCC=CCCCCCCCCn1c(=O)n(C(C)=O)n(C(C)=O)c1=O
InChIInChI=1S/C24H41N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(30)26(21(2)28)27(22(3)29)24(25)31/h11-12H,4-10,13-20H2,1-3H3
InChIKeyZDLNXTYKSMGEGS-UHFFFAOYSA-N
XLogP5.17
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;(E)-tetradec-7-ene
CID 174697247
carbonic acid;(Z)-octadec-9-ene
CID 87599003
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docos-5-ene
CID 54227700
1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 140791594
pentadec-10-en-2-one
CID 71443705
(E)-heptadec-5-en-2-one
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(E)-dotriacont-23-en-2-one
CID 5365248
(Z)-heptadec-7-en-2-one
CID 90307080
acetic acid;(Z)-dec-3-ene
CID 174912778
(Z)-pentacos-16-en-2-one
CID 90307095
(E)-icos-10-en-2-one
CID 137410632

Frequently Asked Questions

What is the IUPAC name of 1,2-diacetyl-4-octadec-9-enyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 1,2-diacetyl-4-octadec-9-enyl-1,2,4-triazolidine-3,5-dione (CID 70420737) is 1,2-diacetyl-4-octadec-9-enyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 1,2-diacetyl-4-octadec-9-enyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 1,2-diacetyl-4-octadec-9-enyl-1,2,4-triazolidine-3,5-dione is CCCCCCCCC=CCCCCCCCCn1c(=O)n(C(C)=O)n(C(C)=O)c1=O.
What is the InChIKey of 1,2-diacetyl-4-octadec-9-enyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is ZDLNXTYKSMGEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(30)26(21(2)28)27(22(3)29)24(25)31/h11-12H,4-10,13-20H2,1-3H3.
What are the key properties of 1,2-diacetyl-4-octadec-9-enyl-1,2,4-triazolidine-3,5-dione?
1,2-diacetyl-4-octadec-9-enyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 435.61 g/mol, XLogP of 5.17, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diacetyl-4-octadec-9-enyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 70420737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).