cyclooctane;dioctyl benzene-1,2-dicarboxylate

C32H54O4 — CID 160957837

IUPACcyclooctane;dioctyl benzene-1,2-dicarboxylate
SMILESC1CCCCCCC1.CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
InChIInChI=1S/C24H38O4.C8H16/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;1-2-4-6-8-7-5-3-1/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-8H2
InChIKeySWPWTIFTXMDCKJ-UHFFFAOYSA-N
MW502.78 g/mol
LogP9.84
Rot. Bonds16

About cyclooctane;dioctyl benzene-1,2-dicarboxylate

cyclooctane;dioctyl benzene-1,2-dicarboxylate (PubChem CID 160957837) has the molecular formula C32H54O4 and a molecular weight of 502.78 g/mol. Its IUPAC name is cyclooctane;dioctyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namecyclooctane;dioctyl benzene-1,2-dicarboxylate
PubChem CID160957837
Molecular FormulaC32H54O4
Molecular Weight502.78 g/mol
Exact Mass502.40
IUPAC Namecyclooctane;dioctyl benzene-1,2-dicarboxylate
SMILESC1CCCCCCC1.CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
InChIInChI=1S/C24H38O4.C8H16/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;1-2-4-6-8-7-5-3-1/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-8H2
InChIKeySWPWTIFTXMDCKJ-UHFFFAOYSA-N
XLogP9.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297

Frequently Asked Questions

What is the IUPAC name of cyclooctane;dioctyl benzene-1,2-dicarboxylate?
The IUPAC name of cyclooctane;dioctyl benzene-1,2-dicarboxylate (CID 160957837) is cyclooctane;dioctyl benzene-1,2-dicarboxylate.
What is the SMILES notation for cyclooctane;dioctyl benzene-1,2-dicarboxylate?
The canonical SMILES for cyclooctane;dioctyl benzene-1,2-dicarboxylate is C1CCCCCCC1.CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.
What is the InChIKey of cyclooctane;dioctyl benzene-1,2-dicarboxylate?
The InChIKey is SWPWTIFTXMDCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C8H16/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;1-2-4-6-8-7-5-3-1/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-8H2.
What are the key properties of cyclooctane;dioctyl benzene-1,2-dicarboxylate?
cyclooctane;dioctyl benzene-1,2-dicarboxylate has a molecular weight of 502.78 g/mol, XLogP of 9.84, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctane;dioctyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 160957837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).