1,3-dinitro-5-[(E)-octadec-1-enyl]benzene

C24H38N2O4 — CID 11395996

IUPAC1,3-dinitro-5-[(E)-octadec-1-enyl]benzene
SMILESCCCCCCCCCCCCCCCC/C=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C24H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25(27)28)21-24(20-22)26(29)30/h17-21H,2-16H2,1H3/b18-17+
InChIKeyMOCWTVPVJLBMTC-ISLYRVAYSA-N
MW418.58 g/mol
LogP8.39
Rot. Bonds18

About 1,3-dinitro-5-[(E)-octadec-1-enyl]benzene

1,3-dinitro-5-[(E)-octadec-1-enyl]benzene (PubChem CID 11395996) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1,3-dinitro-5-[(E)-octadec-1-enyl]benzene.

Molecular Properties

Compound Name1,3-dinitro-5-[(E)-octadec-1-enyl]benzene
PubChem CID11395996
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Name1,3-dinitro-5-[(E)-octadec-1-enyl]benzene
SMILESCCCCCCCCCCCCCCCC/C=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C24H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25(27)28)21-24(20-22)26(29)30/h17-21H,2-16H2,1H3/b18-17+
InChIKeyMOCWTVPVJLBMTC-ISLYRVAYSA-N
XLogP8.39
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-hex-1-enyl-3-nitrobenzene
CID 54569294
4-nitro-1-[4-nitro-2-[(E)-oct-1-enyl]phenyl]-2-[(E)-oct-1-enyl]benzene
CID 58720490
1-chloro-4-dec-1-enyl-2-nitrobenzene
CID 139645315
5-tridec-1-enylbenzene-1,3-diol
CID 71328262
5-[(E)-tetradec-1-enyl]benzene-1,3-diol
CID 102403768
5-oct-1-enylbenzene-1,3-diol
CID 54079025
4-(3-methyl-5-nitrophenyl)but-3-en-1-ol
CID 170477002
1-[(E)-dec-1-enyl]-3,5-dimethoxybenzene
CID 102295508
3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde
CID 170498120
3-(4-nitrophenyl)-1-(4-octadec-1-enylphenyl)pyrazole
CID 57242464
N-(dodecylideneamino)-3,5-dinitrobenzamide
CID 3258147
1-(4-chlorobut-1-enyl)-3-methoxy-5-nitrobenzene
CID 170499806

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitro-5-[(E)-octadec-1-enyl]benzene?
The IUPAC name of 1,3-dinitro-5-[(E)-octadec-1-enyl]benzene (CID 11395996) is 1,3-dinitro-5-[(E)-octadec-1-enyl]benzene.
What is the SMILES notation for 1,3-dinitro-5-[(E)-octadec-1-enyl]benzene?
The canonical SMILES for 1,3-dinitro-5-[(E)-octadec-1-enyl]benzene is CCCCCCCCCCCCCCCC/C=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 1,3-dinitro-5-[(E)-octadec-1-enyl]benzene?
The InChIKey is MOCWTVPVJLBMTC-ISLYRVAYSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25(27)28)21-24(20-22)26(29)30/h17-21H,2-16H2,1H3/b18-17+.
What are the key properties of 1,3-dinitro-5-[(E)-octadec-1-enyl]benzene?
1,3-dinitro-5-[(E)-octadec-1-enyl]benzene has a molecular weight of 418.58 g/mol, XLogP of 8.39, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitro-5-[(E)-octadec-1-enyl]benzene is sourced from PubChem (CID 11395996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).