dioctyl benzene-1,2-dicarboxylate;phenoxybenzene

C36H48O5 — CID 158493945

IUPACdioctyl benzene-1,2-dicarboxylate;phenoxybenzene
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H38O4.C12H10O/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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-10H
InChIKeyHJAVFEACTVVVLS-UHFFFAOYSA-N
MW560.78 g/mol
LogP10.20
Rot. Bonds18

About dioctyl benzene-1,2-dicarboxylate;phenoxybenzene

dioctyl benzene-1,2-dicarboxylate;phenoxybenzene (PubChem CID 158493945) has the molecular formula C36H48O5 and a molecular weight of 560.78 g/mol. Its IUPAC name is dioctyl benzene-1,2-dicarboxylate;phenoxybenzene.

Molecular Properties

Compound Namedioctyl benzene-1,2-dicarboxylate;phenoxybenzene
PubChem CID158493945
Molecular FormulaC36H48O5
Molecular Weight560.78 g/mol
Exact Mass560.35
IUPAC Namedioctyl benzene-1,2-dicarboxylate;phenoxybenzene
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H38O4.C12H10O/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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-10H
InChIKeyHJAVFEACTVVVLS-UHFFFAOYSA-N
XLogP10.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 510.20
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

benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
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

Frequently Asked Questions

What is the IUPAC name of dioctyl benzene-1,2-dicarboxylate;phenoxybenzene?
The IUPAC name of dioctyl benzene-1,2-dicarboxylate;phenoxybenzene (CID 158493945) is dioctyl benzene-1,2-dicarboxylate;phenoxybenzene.
What is the SMILES notation for dioctyl benzene-1,2-dicarboxylate;phenoxybenzene?
The canonical SMILES for dioctyl benzene-1,2-dicarboxylate;phenoxybenzene is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of dioctyl benzene-1,2-dicarboxylate;phenoxybenzene?
The InChIKey is HJAVFEACTVVVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C12H10O/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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1-10H.
What are the key properties of dioctyl benzene-1,2-dicarboxylate;phenoxybenzene?
dioctyl benzene-1,2-dicarboxylate;phenoxybenzene has a molecular weight of 560.78 g/mol, XLogP of 10.20, 18 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;phenoxybenzene is sourced from PubChem (CID 158493945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).