dioctyl cyclohexene-1,2-dicarboxylate

C24H42O4 — CID 15014795

IUPACdioctyl cyclohexene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)CCCC1
InChIInChI=1S/C24H42O4/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/h3-20H2,1-2H3
InChIKeySQQCINRCBAHGEV-UHFFFAOYSA-N
MW394.60 g/mol
LogP6.66
Rot. Bonds16

About dioctyl cyclohexene-1,2-dicarboxylate

dioctyl cyclohexene-1,2-dicarboxylate (PubChem CID 15014795) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is dioctyl cyclohexene-1,2-dicarboxylate.

Molecular Properties

Compound Namedioctyl cyclohexene-1,2-dicarboxylate
PubChem CID15014795
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Namedioctyl cyclohexene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)CCCC1
InChIInChI=1S/C24H42O4/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/h3-20H2,1-2H3
InChIKeySQQCINRCBAHGEV-UHFFFAOYSA-N
XLogP6.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.66
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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Frequently Asked Questions

What is the IUPAC name of dioctyl cyclohexene-1,2-dicarboxylate?
The IUPAC name of dioctyl cyclohexene-1,2-dicarboxylate (CID 15014795) is dioctyl cyclohexene-1,2-dicarboxylate.
What is the SMILES notation for dioctyl cyclohexene-1,2-dicarboxylate?
The canonical SMILES for dioctyl cyclohexene-1,2-dicarboxylate is CCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)CCCC1.
What is the InChIKey of dioctyl cyclohexene-1,2-dicarboxylate?
The InChIKey is SQQCINRCBAHGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/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/h3-20H2,1-2H3.
What are the key properties of dioctyl cyclohexene-1,2-dicarboxylate?
dioctyl cyclohexene-1,2-dicarboxylate has a molecular weight of 394.60 g/mol, XLogP of 6.66, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl cyclohexene-1,2-dicarboxylate is sourced from PubChem (CID 15014795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).