dioctyl benzene-1,2-dicarboxylate;furan;manganese

C28H42MnO5 — CID 174823281

IUPACdioctyl benzene-1,2-dicarboxylate;furan;manganese
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.[Mn].c1ccoc1
InChIInChI=1S/C24H38O4.C4H4O.Mn/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;1-2-4-5-3-1;/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-4H;
InChIKeyVELIMKLBYGYCCB-UHFFFAOYSA-N
MW513.58 g/mol
LogP8.00
Rot. Bonds16

About dioctyl benzene-1,2-dicarboxylate;furan;manganese

dioctyl benzene-1,2-dicarboxylate;furan;manganese (PubChem CID 174823281) has the molecular formula C28H42MnO5 and a molecular weight of 513.58 g/mol. Its IUPAC name is dioctyl benzene-1,2-dicarboxylate;furan;manganese.

Molecular Properties

Compound Namedioctyl benzene-1,2-dicarboxylate;furan;manganese
PubChem CID174823281
Molecular FormulaC28H42MnO5
Molecular Weight513.58 g/mol
Exact Mass513.24
IUPAC Namedioctyl benzene-1,2-dicarboxylate;furan;manganese
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.[Mn].c1ccoc1
InChIInChI=1S/C24H38O4.C4H4O.Mn/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;1-2-4-5-3-1;/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-4H;
InChIKeyVELIMKLBYGYCCB-UHFFFAOYSA-N
XLogP8.00
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dioctyl benzene-1,2-dicarboxylate;furan;prop-1-ene
CID 174644898
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
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264

Frequently Asked Questions

What is the IUPAC name of dioctyl benzene-1,2-dicarboxylate;furan;manganese?
The IUPAC name of dioctyl benzene-1,2-dicarboxylate;furan;manganese (CID 174823281) is dioctyl benzene-1,2-dicarboxylate;furan;manganese.
What is the SMILES notation for dioctyl benzene-1,2-dicarboxylate;furan;manganese?
The canonical SMILES for dioctyl benzene-1,2-dicarboxylate;furan;manganese is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.[Mn].c1ccoc1.
What is the InChIKey of dioctyl benzene-1,2-dicarboxylate;furan;manganese?
The InChIKey is VELIMKLBYGYCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C4H4O.Mn/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;1-2-4-5-3-1;/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-4H;.
What are the key properties of dioctyl benzene-1,2-dicarboxylate;furan;manganese?
dioctyl benzene-1,2-dicarboxylate;furan;manganese has a molecular weight of 513.58 g/mol, XLogP of 8.00, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl benzene-1,2-dicarboxylate;furan;manganese is sourced from PubChem (CID 174823281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).