dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene

C34H45NO6 — CID 158199141

IUPACdioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O=[N+]([O-])c1cccc2ccccc12
InChIInChI=1S/C24H38O4.C10H7NO2/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-7H
InChIKeyGASHFZWRYQMMMU-UHFFFAOYSA-N
MW563.74 g/mol
LogP9.47
Rot. Bonds17

About dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene

dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene (PubChem CID 158199141) has the molecular formula C34H45NO6 and a molecular weight of 563.74 g/mol. Its IUPAC name is dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene.

Molecular Properties

Compound Namedioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene
PubChem CID158199141
Molecular FormulaC34H45NO6
Molecular Weight563.74 g/mol
Exact Mass563.32
IUPAC Namedioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O=[N+]([O-])c1cccc2ccccc12
InChIInChI=1S/C24H38O4.C10H7NO2/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-7H
InChIKeyGASHFZWRYQMMMU-UHFFFAOYSA-N
XLogP9.47
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

hexyl 2-chloro-3-nitrobenzoate
CID 112580730
dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol
CID 174622604
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate
CID 6423492
CID 172705473
CID 172705473

Frequently Asked Questions

What is the IUPAC name of dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene?
The IUPAC name of dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene (CID 158199141) is dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene.
What is the SMILES notation for dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene?
The canonical SMILES for dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O=[N+]([O-])c1cccc2ccccc12.
What is the InChIKey of dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene?
The InChIKey is GASHFZWRYQMMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C10H7NO2/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-7H.
What are the key properties of dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene?
dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene has a molecular weight of 563.74 g/mol, XLogP of 9.47, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene is sourced from PubChem (CID 158199141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).