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

C30H44O4Zn — CID 174864297

IUPACbenzene;dioctyl benzene-1,2-dicarboxylate;zinc
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.[Zn].c1ccccc1
InChIInChI=1S/C24H38O4.C6H6.Zn/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;1-2-4-6-5-3-1;/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-6H;
InChIKeyLNYBQBUYPRKLNY-UHFFFAOYSA-N
MW534.07 g/mol
LogP8.41
Rot. Bonds16

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

benzene;dioctyl benzene-1,2-dicarboxylate;zinc (PubChem CID 174864297) has the molecular formula C30H44O4Zn and a molecular weight of 534.07 g/mol. Its IUPAC name is benzene;dioctyl benzene-1,2-dicarboxylate;zinc.

Molecular Properties

Compound Namebenzene;dioctyl benzene-1,2-dicarboxylate;zinc
PubChem CID174864297
Molecular FormulaC30H44O4Zn
Molecular Weight534.07 g/mol
Exact Mass532.25
IUPAC Namebenzene;dioctyl benzene-1,2-dicarboxylate;zinc
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.[Zn].c1ccccc1
InChIInChI=1S/C24H38O4.C6H6.Zn/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;1-2-4-6-5-3-1;/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-6H;
InChIKeyLNYBQBUYPRKLNY-UHFFFAOYSA-N
XLogP8.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.07
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
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
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243

Frequently Asked Questions

What is the IUPAC name of benzene;dioctyl benzene-1,2-dicarboxylate;zinc?
The IUPAC name of benzene;dioctyl benzene-1,2-dicarboxylate;zinc (CID 174864297) is benzene;dioctyl benzene-1,2-dicarboxylate;zinc.
What is the SMILES notation for benzene;dioctyl benzene-1,2-dicarboxylate;zinc?
The canonical SMILES for benzene;dioctyl benzene-1,2-dicarboxylate;zinc is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.[Zn].c1ccccc1.
What is the InChIKey of benzene;dioctyl benzene-1,2-dicarboxylate;zinc?
The InChIKey is LNYBQBUYPRKLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C6H6.Zn/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;1-2-4-6-5-3-1;/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-6H;.
What are the key properties of benzene;dioctyl benzene-1,2-dicarboxylate;zinc?
benzene;dioctyl benzene-1,2-dicarboxylate;zinc has a molecular weight of 534.07 g/mol, XLogP of 8.41, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;dioctyl benzene-1,2-dicarboxylate;zinc is sourced from PubChem (CID 174864297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).