dioctyl benzene-1,2-dicarboxylate;pyrazolidine

C27H46N2O4 — CID 158199610

IUPACdioctyl benzene-1,2-dicarboxylate;pyrazolidine
SMILESC1CNNC1.CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
InChIInChI=1S/C24H38O4.C3H8N2/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;4-5H,1-3H2
InChIKeyGATPVMANTDDHQG-UHFFFAOYSA-N
MW462.68 g/mol
LogP6.21
Rot. Bonds16

About dioctyl benzene-1,2-dicarboxylate;pyrazolidine

dioctyl benzene-1,2-dicarboxylate;pyrazolidine (PubChem CID 158199610) has the molecular formula C27H46N2O4 and a molecular weight of 462.68 g/mol. Its IUPAC name is dioctyl benzene-1,2-dicarboxylate;pyrazolidine.

Molecular Properties

Compound Namedioctyl benzene-1,2-dicarboxylate;pyrazolidine
PubChem CID158199610
Molecular FormulaC27H46N2O4
Molecular Weight462.68 g/mol
Exact Mass462.35
IUPAC Namedioctyl benzene-1,2-dicarboxylate;pyrazolidine
SMILESC1CNNC1.CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
InChIInChI=1S/C24H38O4.C3H8N2/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;4-5H,1-3H2
InChIKeyGATPVMANTDDHQG-UHFFFAOYSA-N
XLogP6.21
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dioctyl benzene-1,2-dicarboxylate;pyrazolidine?
The IUPAC name of dioctyl benzene-1,2-dicarboxylate;pyrazolidine (CID 158199610) is dioctyl benzene-1,2-dicarboxylate;pyrazolidine.
What is the SMILES notation for dioctyl benzene-1,2-dicarboxylate;pyrazolidine?
The canonical SMILES for dioctyl benzene-1,2-dicarboxylate;pyrazolidine is C1CNNC1.CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl benzene-1,2-dicarboxylate;pyrazolidine?
The InChIKey is GATPVMANTDDHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C3H8N2/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;4-5H,1-3H2.
What are the key properties of dioctyl benzene-1,2-dicarboxylate;pyrazolidine?
dioctyl benzene-1,2-dicarboxylate;pyrazolidine has a molecular weight of 462.68 g/mol, XLogP of 6.21, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl benzene-1,2-dicarboxylate;pyrazolidine is sourced from PubChem (CID 158199610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).